BPNUQXPIQBZCMR-LJQANCHMSA-N Cc1c2cc(ccc2n[nH]1)c1cc(cnc1)OC[C@@H](Cc1ccccc1)N 23647015 1 NB2011_DRx 10001 0 0 1 100% 0 WJEOLQLKVOPQFV-UHFFFAOYSA-N Cc1c(cc(cc1)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Nc1nc(cs1)c1cnccc1 10074640 2 NB2011_DRx;NB2011_RBC 10001;97.30761062 0;0 0 2 100% 0 MPVGZUGXCQEXTM-UHFFFAOYSA-N Fc1c(NC(=O)Nc2ccc(c3c4c([nH]nc4N)ccc3)cc2)cc(cc1)C 11485656 1 NB2011_DRx 1400 1 1 0 100% 1 CVWXJKQAOSCOAB-UHFFFAOYSA-N CC(C)(C)c1cc(no1)NC(=O)Nc1ccc(cc1)c1cn2c3c(cc(cc3)OCCN3CCOCC3)sc2n1 24889392 1 NB2011_DRx 10001 0 0 1 100% 0 RITAVMQDGBJQJZ-UHFFFAOYSA-N CNC(=O)c1ccccc1Sc1cc2c(cc1)c(n[nH]2)C=Cc1ccccn1 3086685 1 NB2011_DRx 10001 0 0 1 100% 0 RAHBGWKEPAQNFF-UHFFFAOYSA-N O=C(Nc1cc2NCC(c2cc1)(C)C)c1c(NCc2ccncc2)nccc1 11667893 1 NB2011_DRx 10001 0 0 1 100% 0 ODPGGGTTYSGTGO-UHFFFAOYSA-N FC(F)(F)c1c(CN2CCN(CC2)CC)ccc(NC(=O)Nc2ccc(Oc3ncnc(NC)c3)cc2)c1 11409972 1 NB2011_DRx 10001 0 0 1 100% 0 OVPNQJVDAFNBDN-UHFFFAOYSA-N C1CNCCC1NC(=O)c1c(cn[nH]1)NC(=O)c1c(cccc1Cl)Cl 11338033 1 NB2011_DRx 10001 0 0 1 100% 0 QYZOGCMHVIGURT-UHFFFAOYSA-N Fc1cc(NC(=O)Cc2[nH]nc(Nc3ncnc4c3ccc(OCCCN(CCO)CC)c4)c2)ccc1 16007391 1 NB2011_DRx 10001 0 0 1 100% 0 XXJWYDDUDKYVKI-UHFFFAOYSA-N Cc1cc2c([nH]1)ccc(c2F)Oc1ncnc2cc(c(cc12)OC)OCCCN1CCCC1 9933475 1 NB2011_DRx 1100 1 1 0 100% 1 CYOHGALHFOKKQC-UHFFFAOYSA-N Cn1cnc2c1cc(c(c2F)Nc1c(cc(cc1)Br)Cl)C(=O)NOCCO 10127622 1 NB2011_DRx 10001 0 0 1 100% 0 XQVVPGYIWAGRNI-QFIPXVFZSA-N CC[C@H]1C(=O)N(c2cnc(nc2N1C1CCCC1)Nc1c(cc(cc1)C(=O)NC1CCN(CC1)C)OC)C 86295201 1 NB2011_DRx 10001 0 0 1 100% 0 FCLPVPNWFDOVKL-DQSJHHFOSA-N c1ccc2c(c1)/C(=C(/Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C)\c1ccccc1)/C(=O)N2 - 1 NB2011_DRx 1100 1 1 0 100% 1 ULXXDDBFHOBEHA-INIZCTEOSA-N CN(C)CC=CC(=O)Nc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)O[C@H]1CCOC1 57519523 1 NB2011_DRx 10001 0 0 1 100% 0 MVCOAUNKQVWQHZ-UHFFFAOYSA-N C(=O)(Nc1c2c(c(cc1)OCCN1CCOCC1)cccc2)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C 156422 1 NB2011_DRx 10001 0 0 1 100% 0 PSPFQEBFYXJZEV-UHFFFAOYSA-N Cc1cc2c(cc1)nc(c1ncc(n21)C)NCCN 9813758 1 NB2011_DRx 10001 0 0 1 100% 0 OUSFTKFNBAZUKL-UHFFFAOYSA-N s1c(NC(=O)C2CCNCC2)ncc1SCc1oc(C(C)(C)C)cn1 3025986 1 NB2011_DRx 10001 0 0 1 100% 0 WCWUXEGQKLTGDX-NSHDSACASA-N Cc1cc2c([nH]1)ccc(c2F)Oc1ncnn2c1c(c(c2)OC[C@H](C)O)C 11703421 1 NB2011_DRx 10001 0 0 1 100% 0 UIARLYUEJFELEN-FMLDBKJISA-N C[C@]12[C@@](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)(CO)O 14096317 1 NB2011_DRx 6900 0 0 1 100% 0 KCOYQXZDFIIGCY-CZIZESTLSA-N Fc1c2=C(N)/C(=c/3\[nH]c4cc(N5CCN(CC5)C)ccc4[nH]3)/C(=O)N=c2ccc1 - 1 NB2011_DRx 10001 0 0 1 100% 0 YABJJWZLRMPFSI-UHFFFAOYSA-N FC(F)(F)c1ccc(Nc2n(c3c(n2)cc(Oc2cc(ncc2)c2[nH]c(cn2)C(F)(F)F)cc3)C)cc1 11656518 1 NB2011_DRx 10001 0 0 1 100% 0 OMZCMEYTWSXEPZ-UHFFFAOYSA-N Clc1cc(Nc2ncnc3c2cc(NC(=O)C=C)c(OCCCN2CCOCC2)c3)ccc1F 156414 1 NB2011_DRx 1800 1 1 0 100% 1 GFMMXOIFOQCCGU-UHFFFAOYSA-N C1CC1CONC(=O)c1c(c(c(cc1)F)F)Nc1c(cc(cc1)I)Cl 6918454 1 NB2011_DRx 10001 0 0 1 100% 0 UJLAWZDWDVHWOW-DGCLKSJQSA-N O=C(N1C[C@@H](N(c2ncnc3[nH]ccc23)C)[C@@H](CC1)C)CC#N 9966538 1 NB2011_DRx 10001 0 0 1 100% 0 KTEIFNKAUNYNJU-GFCCVEGCSA-N C[C@H](c1c(ccc(c1Cl)F)Cl)Oc1c(ncc(c1)c1cn(nc1)C1CCNCC1)N 11626560 Crizotinib 1 NB2011_DRx 570 1 1 0 100% 1 ZBNZXTGUTAYRHI-UHFFFAOYSA-N c1c(C(=O)Nc2c(cccc2Cl)C)sc(Nc2cc(nc(C)n2)N2CCN(CCO)CC2)n1 3062316 Dasatinib 2 NB2011_DRx;NB2011_RBC 0.34;1.167989662 1;1 2 0 100% 1 AAKJLRGGTJKAMG-UHFFFAOYSA-N C#Cc1cc(Nc2c3cc(OCCOC)c(OCCOC)cc3ncn2)ccc1 176870 Erlotinib 2 NB2011_DRx;NB2011_RBC 2200;79.21075221 1;0 1 1 50% 2 CXQHYVUVSFXTMY-UHFFFAOYSA-N COc1cc2c(ccnc2cc1OCCCN1CCOCC1)Oc1c(cc(cc1)NC(=O)C1(CC1)C(=O)Nc1ccc(cc1)F)F 42642645 1 NB2011_DRx 12 1 1 0 100% 1 BIIVYFLTOXDAOV-YVEFUNNKSA-N CN1CC[C@@H]([C@@H](C1)O)c1c2oc(cc(=O)c2c(O)cc1O)c1c(Cl)cccc1 5287969 1 NB2011_DRx 10001 0 0 1 100% 0 DEZZLWQELQORIU-UHFFFAOYSA-N C1CC(=NO)c2c1cc(cc2)c1cn(nc1c1ccncc1)CCO 57519545 1 NB2011_DRx 10001 0 0 1 100% 0 LHNIIDJUOCFXAP-UHFFFAOYSA-N CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1c2cn[nH]c2ccc1)N1CCOCC1 17755052 1 NB2011_DRx 10001 0 0 1 100% 0 XGALLCVXEZPNRQ-UHFFFAOYSA-N C1COCCN1CCCOc1c(cc2c(c1)/c(=N/c1cc(Cl)c(F)cc1)/nc[nH]2)OC 123631 Gefitinib 2 NB2011_DRx;NB2011_RBC 2500;70.85277691 1;0 1 1 50% 2 XWFUWIOJOVXAMS-FXIRQEPWSA-N CNC(=O)c1c(cccc1F)NC1=NC(=N[C@H]2[C@@H]1C=CN2)Nc1cc2c(cc1OC)CCN2C(=O)CN(C)C - 1 NB2011_DRx 10001 0 0 1 100% 0 ZHJGWYRLJUCMRT-QGZVFWFLSA-N C1N(CCN(C1)C)Cc1cc2c(cc1)ncn2c1cc(c(s1)C(=O)N)O[C@H](C)c1c(cccc1)C(F)(F)F 15983966 1 NB2011_DRx 10001 0 0 1 100% 0 KGPGFQWBCSZGEL-ZDUSSCGKSA-N CCn1c2c(c(ncc2OC[C@H]2CCCNC2)C#CC(C)(C)O)nc1c1nonc1N 16725726 1 NB2011_DRx 10001 0 0 1 100% 0 MYQAUKPBNJWPIE-UHFFFAOYSA-N O(c1c(OC)cc(Cc2c(nc(nc2)N)N)cc1)Cc1ccc(OC)cc1 11617559 4 NB2011_DRx;NB2011_RBC;NB2016_GPCR;BC2013_Millipore 10001;90.52103757;3.27;99 0;0;0;0 0 4 100% 0 JWNPDZNEKVCWMY-UHFFFAOYSA-N CCOc1c(cc2c(c1)ncc(c2Nc1cc(c(cc1)OCc1ccccn1)Cl)C#N)NC(=O)C=CCN(C)C 53398697 1 NB2011_DRx 10001 0 0 1 100% 0 KTUFNOKKBVMGRW-UHFFFAOYSA-N c1cc(cnc1)c1ccnc(n1)Nc1c(ccc(c1)NC(=O)c1ccc(cc1)CN1CCN(C)CC1)C 5291 Imatinib 2 NB2011_DRx;NB2011_RBC 10001;95.06156822 0;0 0 2 100% 0 HFNKQEVNSGCOJV-OAHLLOKOSA-N C1CCC(C1)[C@@H](CC#N)n1cc(cn1)c1c2cc[nH]c2ncn1 25126798 Ruxolitinib 1 NB2011_DRx 10001 0 0 1 100% 0 OLESUNNHPSUJLS-UHFFFAOYSA-N CC(CC(=O)N1CCC(CC1)c1cc(c(cc1)NC(=O)c1nc(c[nH]1)C#N)C1=CCCCC1)C - 1 NB2011_DRx 2700 1 1 0 100% 1 SHPFDGWALWEPGS-UHFFFAOYSA-N c1c2c(cc(c1OC)OC)nccc2Oc1ccc(c(c1)OC)NC(=O)N[C@@H](c1sccn1)C 9869779 1 NB2011_DRx 10001 0 0 1 100% 0 YYLKKYCXAOBSRM-UHFFFAOYSA-N C1CN(CCN1)C(=O)c1ccc(cc1)C=Cc1n[nH]c2ccccc12 67089852 1 NB2011_DRx 2900 1 1 0 100% 1 BCFGMOOMADDAQU-UHFFFAOYSA-N CS(=O)(=O)CCNCc1ccc(o1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 208908 Lapatinib 2 NB2011_DRx;NB2011_RBC 10001;94.08580343 0;0 0 2 100% 0 UUADYKVKJIMIPA-UHFFFAOYSA-N Cn1cc(c2ccccc12)C1=C(C(=O)NC1=O)c1cn(c2ccccc12)C1CCN(CC1)Cc1ccccn1.Cl 176166 1 NB2011_DRx 10001 0 0 1 100% 0 ZCBUQCWBWNUWSU-SFHVURJKSA-N C1Cn2cc(c3c2cccc3)C2=C(C(=O)NC2=O)c2cn(c3c2cccc3)CCO[C@@H]1CN(C)C 153999 1 NB2011_DRx 10001 0 0 1 100% 0 ZNOLRTPMNMPLHY-UHFFFAOYSA-N Cc1c(cccn1)C(=O)Nc1c2c(cc(c1OC)Cl)c1c([nH]2)cncc1 9929127 1 NB2011_DRx 10001 0 0 1 100% 0 UXXQOJXBIDBUAC-UHFFFAOYSA-N O(CCCN1CCCCC1)c1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(OC(C)C)cc3)c2cc1OC 3038522 2 NB2011_DRx;NB2011_RBC 10001;95.04965709 0;0 0 2 100% 0 HHFBDROWDBDFBR-UHFFFAOYSA-N Clc1cc2c(c3nc(ncc3CN=C2c2c(F)cccc2F)Nc2ccc(cc2)C(=O)O)cc1 11712649 1 NB2011_DRx 560 1 1 0 100% 1 HHZIURLSWUIHRB-UHFFFAOYSA-N Cc1c(cc(cc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F)Nc1nccc(n1)c1cnccc1 644241 Nilotinib 2 NB2011_DRx;NB2011_RBC 730;11.44454436 1;1 2 0 100% 1 CUIHSIWYWATEQL-UHFFFAOYSA-N S(=O)(=O)(N)c1c(ccc(Nc2nc(N(c3cc4nn(c(c4cc3)C)C)C)ccn2)c1)C 10113978 Pazopanib 2 NB2011_DRx;NB2011_RBC 10001;93.79724835 0;0 0 2 100% 0 VAARYSWULJUGST-UHFFFAOYSA-N Cn1c2nc(ncc2cc(c1=O)c1c(cccc1Cl)Cl)Nc1cc(ccc1)SC 447077 1 NB2011_DRx 12 1 1 0 100% 1 OYONTEXKYJZFHA-OAQYLSRUSA-N Cc1c([nH]c(c1C(=O)N1CCC[C@@H]1CN1CCCC1)C)C=C1c2c(ccc(c2)S(=O)(=O)Cc2c(cccc2Cl)Cl)NC1=O 66596670 1 NB2011_DRx 10001 0 0 1 100% 0 TUVCWJQQGGETHL-UHFFFAOYSA-N O1CCN(CC1)c1nc(nc2c1oc1ncccc21)c1cc(O)ccc1 9884685 3 NB2011_DRx;NB2011_RBC;BC2013_Millipore 10001;104.4855983;106 0;0;0 0 3 100% 0 BMGQWWVMWDBQGC-PZFYLCKJSA-N O1[C@]2(n3c4c5n([C@@H]1C[C@H](N(C)C(=O)c1ccccc1)[C@@H]2OC)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C 24202429 2 NB2011_DRx;NB2011_RBC 10001;109.5179257 0;0 0 2 100% 0 YZDJQTHVDDOVHR-UHFFFAOYSA-N CCCS(=O)(=O)Nc1c(c(c(cc1)F)C(=O)c1c[nH]c2ncc(cc12)Cl)F 24180719 1 NB2011_DRx 10001 0 0 1 100% 0 MTICIDWIKCANDD-UHFFFAOYSA-N CC(C)n1c2c(c(=C3C=c4cc(ccc4=N3)O)[nH]1)c(ncn2)N - 1 NB2011_DRx 10001 0 0 1 100% 0 YCOYDOIWSSHVCK-UHFFFAOYSA-N Clc1ccc(Nc2nnc(c3c2cccc3)Cc2ccncc2)cc1 151194 2 NB2011_DRx;NB2011_RBC 10001;85.08887744 0;0 0 2 100% 0 NHHQJBCNYHBUSI-UHFFFAOYSA-N CC1(C(=O)Nc2c(O1)ccc(n2)Nc1nc(ncc1F)Nc1cc(c(c(c1)OC)OC)OC)C 11213558 Tamatinib 1 NB2011_DRx 600 1 1 0 100% 1 JRNJNYBQQYBCLE-UHFFFAOYSA-N COc1c(c(c(cc1)F)F)C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C 6918852 1 NB2011_DRx 10001 0 0 1 100% 0 CDMGBJANTYXAIV-HHHXNRCGSA-N O=[S@](C)c1ccc(cc1)c1[nH]c(c2ccncc2)c(n1)c1ccc(cc1)F 40467016 1 NB2011_DRx 10001 0 0 1 100% 0 BCZUAADEACICHN-UHFFFAOYSA-N Cn1cc(cn1)c1nn2c(nnc2Sc2cc3c(cc2)nccc3)cc1 24779724 1 NB2011_DRx 10001 0 0 1 100% 0 UBPYILGKFZZVDX-UHFFFAOYSA-N CN1CCN(CC1)CCCOc1c(cc2c(c1)ncc(c2Nc1cc(c(cc1Cl)Cl)OC)C#N)OC 5328940 Bosutinib 1 NB2011_DRx 9.2 1 1 0 100% 1 MLDQJTXFUGDVEO-UHFFFAOYSA-N c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC 216239 Sorafenib 2 NB2011_DRx;NB2011_RBC 1800;86.80532145 1;0 1 1 50% 2 HKSZLNNOFSGOKW-FYTWVXJKSA-N O1[C@@H]2C[C@H]([C@H]([C@@]1(C)n1c3c4c(c5c(c3c3c1cccc3)CNC5=O)c1c(cccc1)n24)OC)NC 44259 1 NB2011_DRx 2200 1 1 0 100% 1 CTNPALGJUAXMMC-PMFHANACSA-N Fc1cc2/C(=C/c3[nH]c(c(c3C)C(=O)NC[C@H](O)CN3CCOCC3)C)/C(=O)Nc2cc1 10138259 1 NB2011_DRx 10001 0 0 1 100% 0 WINHZLLDWRZWRT-ATVHPVEESA-N Cc1c(c(C)c(/C=C\2/c3cc(ccc3NC2=O)F)[nH]1)C(=O)NCCN(CC)CC 5329102 Sunitinib 2 NB2011_DRx;NB2011_RBC 3100;65.53157659 0;0 0 2 100% 0 QQWUGDVOUVUTOY-UHFFFAOYSA-N CC(C)S(=O)(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1c(cc(cc1)N1CCC(CC1)N1CCN(CC1)C)OC 16038120 1 NB2011_DRx 750 1 1 0 100% 1 UJIAQDJKSXQLIT-UHFFFAOYSA-N c1cc(cc(c1)O)c1nc2c(nc1c1cc(ccc1)O)nc(nc2N)N 10427712 1 NB2011_DRx 10001 0 0 1 100% 0 JOOXLOJCABQBSG-UHFFFAOYSA-N Cc1cnc(nc1Nc1cc(ccc1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1 16722836 1 NB2011_DRx 2100 1 1 0 100% 1 UHTHHESEBZOYNR-UHFFFAOYSA-N C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2 3081361 Vandetanib 2 NB2011_DRx;NB2011_RBC 520;13.00412723 1;1 2 0 100% 1 GCIKSSRWRFVXBI-UHFFFAOYSA-N N1(CCN(CC1)c1cc(nc(n1)Sc1ccc(cc1)NC(=O)C1CC1)Nc1cc(n[nH]1)C)C 5494449 2 NB2011_DRx;NB2011_RBC 1700;46.10825601 1;1 2 0 100% 1 VEPKQEUBKLEPRA-UHFFFAOYSA-N Clc1c(c2c3n(nc(Sc4c(F)cc(F)cc4)cc3)cnc2=O)c(Cl)ccc1 3038525 1 NB2011_DRx 10001 0 0 1 100% 0 XRKYMMUGXMWDAO-UHFFFAOYSA-N C1COCCN1c1cc(=O)cc(o1)c1c2c(ccc1)Sc1ccccc1S2 5278396 2 NB2011_RBC;BC2013_Millipore 94.27512269;113 0;0 0 2 100% 0 HLCDNLNLQNYZTK-NRFANRHFSA-N c1ccc(cc1)C(c1ccccc1)C(=O)N[C@H](C(Cl)(Cl)Cl)NC(=S)Nc1cc(c(cc1)F)[N+](=O)[O-] 92509771 1 NB2011_RBC 101.4820901 0 0 1 100% 0 ZGDACLBJJXLKJY-UHFFFAOYSA-N Cc1nc2c(n1C)cc1c(c2)nc(cn1)c1cccs1 9817165 2 NB2011_RBC;BC2013_Millipore 92.1108934;108 0;0 0 2 100% 0 NAYRELMNTQSBIN-UHFFFAOYSA-M CC[n+]1c(n(c2c1cc(cc2)c1nc2ccccc2s1)c1ccccc1)C=CN(C)c1ccccc1.[I-] 5719375 2 NB2011_RBC;BC2013_Millipore 102.7111648;114 0;0 0 2 100% 0 HOGVTUZUJGHKPL-WRNXMPKJSA-N Cn1c2ncnc3c2c(cn3[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)c(n1)N 6713096 1 NB2011_RBC 99.97365822 0 0 1 100% 0 BIWGYFZAEWGBAL-UHFFFAOYSA-N C1CN(CCC1n1c2ccccc2[nH]c1=O)Cc1ccc(cc1)c1nc2cc3c(cc2nc1c1ccccc1)nc[nH]3 - 2 NB2011_RBC;BC2013_Millipore 96.40679755;109 0;0 0 2 100% 0 SVKSJUIYYCQZEC-UHFFFAOYSA-N CCN(CC)CCCCN1c2ccccc2Oc2c1cc(cc2)Cl.Cl 16760284 2 NB2011_RBC;BC2013_Millipore 97.9197302;109 0;0 0 2 100% 0 OLUKILHGKRVDCT-UHFFFAOYSA-N C1c2c(c3ccccc3NC1=O)[nH]c1c2cc(cc1)[N+](=O)[O-] 5005498 2 NB2011_RBC;BC2013_Millipore 87.23199901;97 0;0 0 2 100% 0 UBLFSMURWWWWMH-UHFFFAOYSA-N C1c2c(c3c(ccc(c3)CCC#N)NC1=O)[nH]c1c2cc(cc1)[N+](=O)[O-] 16760286 2 NB2011_RBC;BC2013_Millipore 82.15669299;86 0;0 0 2 100% 0 AYIIQABSVDIZSY-UHFFFAOYSA-N CCCCc1c2c(ncc[nH]2)[nH]c1=C1C=CC(=O)C=C1 - 2 NB2011_RBC;BC2013_Millipore 86.00796835;74 0;0 0 2 100% 0 WVMANZPBOBRWCB-UHFFFAOYSA-N CCCCc1c([nH]c2nccnc12)c1ccc(cc1)OC 3641059 1 NB2011_RBC 89.50300991 0 0 1 100% 0 RAMROQQYRRQPDL-OAHLLOKOSA-N CC(C)[C@@H](CO)Nc1nc2c(c(n1)Nc1cc(cc(c1)N)Cl)ncn2C(C)C 6914609 1 NB2011_RBC 58.3919002 0 0 1 100% 0 XHBVYDAKJHETMP-UHFFFAOYSA-N C1CCN(CC1)CCOc1ccc(cc1)c1cn2c(c(cn2)c2ccncc2)nc1 11524144 1 NB2011_RBC 37.68245841 1 1 0 100% 1 RDTDWGQDFJPTPD-UHFFFAOYSA-N C1CC1C(=O)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F 9549303 2 NB2011_RBC;BC2013_Millipore 91.27954602;109 0;0 0 2 100% 0 RWSVQCBZVPWNFM-UHFFFAOYSA-N CC#N.c1cc(c(c(c1)F)C(=O)n1c(nc(n1)Nc1ccc(cc1)S(=O)(=O)N)N)F 16760303 2 NB2011_RBC;BC2013_Millipore 80.97362298;84 0;0 0 2 100% 0 DOEWDSDBFRHVAP-UHFFFAOYSA-N Cc1ccc(cc1)S(=O)(=O)C=CC#N 2301 1 NB2011_RBC 102.0155736 0 0 1 100% 0 WEVYNIUIFUYDGI-UHFFFAOYSA-N c1cc(cc(c1)C(=O)N)c1cc(ncn1)Nc1ccc(cc1)OC(F)(F)F 5311510 2 NB2011_RBC;BC2013_Millipore 90.56734105;114 0;0 0 2 100% 0 QMGUOJYZJKLOLH-UHFFFAOYSA-N CN(C)CCCn1cc(c2ccccc12)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 2396 2 NB2011_RBC;BC2013_Millipore 86.82487169;124 0;0 0 2 100% 0 DQYBRTASHMYDJG-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 2399 2 NB2011_RBC;BC2013_Millipore 88.48345328;105 0;0 0 2 100% 0 OPQGFIAVPSXOBO-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2NCc1ccccc1)NCCCO 2422 2 NB2011_RBC;BC2013_Millipore 89.82298777;100 0;0 0 2 100% 0 QJKBRWSJWQVKLY-UHFFFAOYSA-N c1ccc2c(c1)C(=Cc1c([nH]c3ccccc13)Cl)C(=O)N2 2607 1 NB2011_RBC 90.20210429 0 0 1 100% 0 UTBSBSOBZHXMHI-GJZGRUSLSA-N CCn1cnc2c1nc(nc2Nc1cc(ccc1)Cl)N[C@H]1CCCC[C@@H]1N 60034150 1 NB2011_RBC 70.81929595 0 0 1 100% 0 ARIOBGGRZJITQX-UHFFFAOYSA-N c1cc(c(c(c1)F)NC(=S)n1c(nc(n1)Nc1ccc(cc1)S(=O)(=O)N)N)F 5330812 1 NB2011_RBC 50.96821125 0 0 1 100% 0 DWHVZCLBMTZRQM-UHFFFAOYSA-N c1cc2nc3c([nH]nc3nc2cc1)N 438981 1 NB2011_RBC 84.91307126 0 0 1 100% 0 DPDZHVCKYBCJHW-UHFFFAOYSA-N C1COc2c(O1)ccc(c2)c1c([nH]c(n1)c1ccc(cc1)C(=O)N)c1ccccn1 6419753 1 NB2011_RBC 88.04398304 0 0 1 100% 0 SVJQCVOKYJWUBC-UHFFFAOYSA-N c1c(c(c(c(c1Br)Br)Br)Br)C=CC(=O)O 54326593 1 NB2011_RBC 81.18278578 0 0 1 100% 0 NMFKDDRQSNVETB-UHFFFAOYSA-N c1ccc2c(c1)c1c3c(c4c5c(cc(cc5)Br)[nH]c4c1[nH]2)c(=O)[nH]c3=O 5330797 2 NB2011_RBC;BC2013_Millipore 86.53207392;102 0;0 0 2 100% 0 KFAKESMKRPNZTM-UHFFFAOYSA-N COc1c2c(c(cc1)OC)[nH]c1ccccc1c2=S 3004085 2 NB2011_RBC;BC2013_Millipore 91.13069026;97 0;0 0 2 100% 0 HFPLHASLIOXVGS-UHFFFAOYSA-N Cc1ccc(cc1)NC1=CC(=O)c2c(C1=O)nc(s2)C 481747 2 NB2011_RBC;BC2013_Millipore 89.69146569;98 0;0 0 2 100% 0 BGVLELSCIHASRV-UHFFFAOYSA-N CCn1c2c(ccc(c2)OC)sc1=CC(=O)C 647991 1 NB2011_RBC 92.41664456 0 0 1 100% 0 VQNCIRRXQQTXEL-UHFFFAOYSA-N CC(C)c1c2c(nc(nc2=O)Cc2ccc(cc2)OCCO)n([nH]1)c1c(cccc1Cl)Cl - 1 NB2011_RBC 90.67066624 0 0 1 100% 0 WEEFNMFMNMASJY-UHFFFAOYSA-M C[n+]1c2c(c3ccc(c(c3c1)OC)OC)ccc1cc3c(cc21)OCO3.[Cl-] 72311 2 NB2011_RBC;BC2013_Millipore 91.73222903;94 0;0 0 2 100% 0 UXGJAOIJSROTTN-UHFFFAOYSA-N c1cc(ccc1c1nc2c([nH]1)cc(cc2)C(=O)N)Oc1ccc(cc1)Cl 9969021 2 NB2011_RBC;BC2013_Millipore 90.7410602;89 0;0 0 2 100% 0 XZEFMZCNXDQXOZ-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2Nc1cc(ccc1)Cl)NCCO 2856 2 NB2011_RBC;BC2013_Millipore 82.01936099;67 0;0 0 2 100% 0 YXOXHAUUTIOBDA-UHFFFAOYSA-N CCOc1c(cc2c(c1)c(ncn2)Nc1cc(ccc1)Br)OCC 2857 2 NB2011_RBC;BC2013_Millipore 43.02258943;19 1;1 2 0 100% 1 NQVIIUBWMBHLOZ-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2NCc1ccc(cc1)OC)N(CCO)CCO 6918386 1 NB2011_RBC 89.61348029 0 0 1 100% 0 XHEQSRJCJTWWAH-UHFFFAOYSA-N CCN(CC)C(=O)c1ccc(cc1)Nc1nc2c(c(n1)OCC1CCCCC1)[nH]cn2 10202471 1 NB2011_RBC 84.96792405 0 0 1 100% 0 KKTZALUTXUZPSN-UHFFFAOYSA-N C1COCCN1c1cc(=O)c2c(o1)c1ccccc1cc2 9860529 2 NB2011_RBC;BC2013_Millipore 96.33557614;101 0;0 0 2 100% 0 YHKSBKQXCWHTQL-UHFFFAOYSA-N CC(=O)c1c(cc(cc1)N1CCOCC1)O 9859309 2 NB2011_RBC;BC2013_Millipore 97.61666414;109 0;0 0 2 100% 0 ZCNBZFRECRPCKU-UHFFFAOYSA-N C1CN(CCC1=C(c1ccc(cc1)F)c1ccc(cc1)F)CCn1c(=O)c2ccccc2[nH]c1=S 657356 2 NB2011_RBC;BC2013_Millipore 97.14551863;99 0;0 0 2 100% 0 UAKWLVYMKBWHMX-UHFFFAOYSA-N CN(C)c1ccc(cc1)C=C1c2ccccc2NC1=O 3135 1 NB2011_RBC 97.36386937 0 0 1 100% 0 DNOKYISWMVFYFA-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1ccc(cc1)OCc1ccccc1)OC 9843206 2 NB2011_RBC;BC2013_Millipore 94.60224568;117 0;0 0 2 100% 0 YOHYSYJDKVYCJI-UHFFFAOYSA-N C1CC1C(=O)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F 9549299 2 NB2011_RBC;BC2013_Millipore 97.8426921;97 0;0 0 2 100% 0 DLPSDPPZXRJQOY-UHFFFAOYSA-N CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl 11566580 2 NB2011_RBC;BC2013_Millipore 83.4328995;87 0;0 0 2 100% 0 XVECMUKVOMUNLE-UHFFFAOYSA-N c1ccc(cc1)c1nn2ccccc2c1c1cc2c([nH]nc2nn1)N 11493598 2 NB2011_RBC;BC2013_Millipore 98.45991958;83 0;0 0 2 100% 0 RODAAYVFYDKHGT-AUWJEWJLSA-N c1cc(cc(c1)[N+](=O)[O-])c1ccc(o1)/C=N\N/C(=N/[N+](=O)[O-])/N 5339183 1 NB2011_RBC 91.5961138 0 0 1 100% 0 PWUOOJVYZQILBG-UHFFFAOYSA-N c1ccc2c(c1)c1c([nH]2)c2[n+](cc1)c1ccccc1C2=O.[Cl-] 73292 2 NB2011_RBC;BC2013_Millipore 101.7774947;92 0;0 0 2 100% 0 FSPQCTGGIANIJZ-UHFFFAOYSA-N COc1c(cc(cc1)C(=O)Nc1c(c2c(s1)CCCC2)C(=O)N)OC 1048845 2 NB2011_RBC;BC2013_Millipore 93.90756209;98 0;0 0 2 100% 0 NIMIWWQLOGNYHD-UHFFFAOYSA-N c1cc2c(cc1O)cc([nH]2)C(=O)c1cc2c([nH]1)ccc(c2)O 11601743 2 NB2011_RBC;BC2013_Millipore 89.31188834;72 0;0 0 2 100% 0 FNZTULJDGIXMJJ-UHFFFAOYSA-N C1CCN(C1)CCOc1ccc(cc1)Nc1ncc(s1)c1ccccc1 11772958 2 NB2011_RBC;BC2013_Millipore 91.9228433;109 0;0 0 2 100% 0 JDSJDASOXWCHPN-UHFFFAOYSA-N n1(c(=O)sn(c1=O)C)Cc1ccccc1 4124851 2 NB2011_RBC;BC2013_Millipore 100.1395204;87 0;0 0 2 100% 0 ZRHRPGSSSVYBRG-UHFFFAOYSA-N c1cc(cc(c1)I)CSc1nnc(o1)c1ccncc1 6539732 2 NB2011_RBC;BC2013_Millipore 101.15322;84 0;0 0 2 100% 0 YAEMHJKFIIIULI-UHFFFAOYSA-N COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N+](=O)[O-] 448014 1 NB2011_RBC 100.3278337 0 0 1 100% 0 WNWSUJQVZJJGLF-UHFFFAOYSA-N c1cc2=C(C(=C3c4c(cc(cc4)Br)NC3=O)N=c2cc1)NO - 1 NB2011_RBC 78.47688544 0 0 1 100% 0 MENDIXKFTXYTHJ-DMDINBDXSA-N c1c2c(ccc1)N/C(=C/1\C(=O)Nc3c1ccc(c3)Br)/C/2=N\OC(=O)C - 1 NB2011_RBC 92.15446994 0 0 1 100% 0 ZDEJZKULWCZIHL-UHFFFAOYSA-N c1cc2c(nc1)n(cc2C1=C(C(=O)NC1=O)c1nccnc1)CCCO 10020713 1 NB2011_RBC 95.15983446 0 0 1 100% 0 JYCUVOXSZBECAY-UHFFFAOYSA-N Cc1cc(n[nH]1)Nc1nc(nc2ccccc12)c1ccccc1 6419766 2 NB2011_RBC;BC2013_Millipore 91.06883929;75 0;0 0 2 100% 0 VWVYILCFSYNJHF-UHFFFAOYSA-N Cn1c2ccccc2c2c3c(c4c5ccccc5n(c4c12)CCC#N)CNC3=O 3501 2 NB2011_RBC;BC2013_Millipore 96.32612112;91 0;0 0 2 100% 0 LLJJDLHGZUOMQP-UHFFFAOYSA-N CN(C)CCCn1cc(c2c1ccc(c2)OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 3499 2 NB2011_RBC;BC2013_Millipore 94.18513319;93 0;0 0 2 100% 0 DZQLVVLATXPWBK-UHFFFAOYSA-N c1ccc(cc1)c1n[nH]c2c1oc1ccccc21 3385203 2 NB2011_RBC;BC2013_Millipore 112.1474523;100 0;0 0 2 100% 0 WXUJAQBSBZLVEV-UHFFFAOYSA-N c1ccc2c(c1)c1c([nH]2)n2cncc2c2c1c(=O)[nH]c2=O - 2 NB2011_RBC;BC2013_Millipore 105.4131422;82 0;0 0 2 100% 0 GELOGQJVGPIKAM-UHFFFAOYSA-N c1cc2c(ccnc2)c(c1)S(=O)(=O)NCCNCC=Cc1ccc(cc1)Br.Cl.Cl 2733490 1 NB2011_RBC 107.5800518 0 0 1 100% 0 NOXXIYDYFSNHDF-UHFFFAOYSA-N C1CNCCN(C1)S(=O)(=O)c1cccc2c1ccnc2.Cl.Cl 16219471 2 NB2011_RBC;BC2013_Millipore 107.3918563;108 0;0 0 2 100% 0 MCAHMSDENAOJFZ-SCUXEZOQSA-N C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC - 1 NB2011_RBC 96.93888637 0 0 1 100% 0 JBJYTZXCZDNOJW-UHFFFAOYSA-N COc1cc(c(c(c1)OC)C=C1c2ccccc2NC1=O)OC 3674 2 NB2011_RBC;BC2013_Millipore 95.48981745;86 0;0 0 2 100% 0 SAYGKHKXGCPTLX-UHFFFAOYSA-N c1cc(ccc1c1cc(c(s1)NC(=O)N)C(=O)N)F 9903786 2 NB2011_RBC;BC2013_Millipore 66.61220358;49 0;1 1 1 50% 2 RKUMZEVCWKZXFV-YOCZKUTFSA-N c1c2c(ccc1)N/C(=C/1\C(=O)Nc3c1cccc3)/C/2=N/OCC[C@H](CO)O - 1 NB2011_RBC 72.17307398 0 0 1 100% 0 LDEWQRSYYHTQRA-UHFFFAOYSA-N c1ccc2c(c1)c(c([nH]2)C1=c2ccccc2=NC1=O)NO - 1 NB2011_RBC 85.85870035 0 0 1 100% 0 YBLWOZUPHDKFOT-UHFFFAOYSA-N Cc1nc2ccccc2c(c1)NC(=O)Nc1c(ccc(c1)Cl)OC 9549305 2 NB2011_RBC;BC2013_Millipore 93.72341042;96 0;0 0 2 100% 0 QTCFYQHZJIIHBS-UHFFFAOYSA-N C1COCCN1CCn1c2ccccc2nc1NC(=O)c1cc(ccc1)[N+](=O)[O-] 11983295 2 NB2011_RBC;BC2013_Millipore 95.77262817;92 0;0 0 2 100% 0 VNDWQCSOSCCWIP-UHFFFAOYSA-N CC(C)(C)c1nc2c([nH]1)c1c(cc(cc1)F)c1c2cc[nH]c1=O 5494425 2 NB2011_RBC;BC2013_Millipore 88.22789791;90 0;0 0 2 100% 0 CBIAKDAYHRWZCU-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)O)Br)OC 3795 2 NB2011_RBC;BC2013_Millipore 52.1923742;19 0;1 1 1 50% 2 ACPOUJIDANTYHO-UHFFFAOYSA-N c1ccc2c(c1)c1n[nH]c3cccc(c13)c2=O 8515 1 NB2011_RBC 90.91560123 0 0 1 100% 0 NJTUORMLOPXPBY-UHFFFAOYSA-N CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1.Cl 176406 2 NB2011_RBC;BC2013_Millipore 102.2935736;91 0;0 0 2 100% 0 ODZGYELAMAOARP-UHFFFAOYSA-N c1c2c(ccc1)c(=O)c1c3c2nn(c3ccc1)C 11665831 1 NB2011_RBC 99.94864578 0 0 1 100% 0 ZUDPNBZMAJGYTE-UHFFFAOYSA-N CS(=O)(=O)O.c1cc(cnc1)c1cc2c(cc1)NC(=O)C2=Cc1ccc[nH]1 24906278 1 NB2011_RBC 99.0490525 0 0 1 100% 0 AVLYNJZZQYEFEA-UHFFFAOYSA-N c1ccc2c(c1)[nH]c(=C(C#N)c1nc(ncc1)NCCc1cnccc1)s2 71433861 1 NB2011_RBC 99.73142738 0 0 1 100% 0 KQMPRSZTUSSXND-UHFFFAOYSA-N CCOc1c(c(cc(n1)NC(=O)Cc1c(ccc(c1)OC)OC)N)C#N 11624601 2 NB2011_RBC;BC2013_Millipore 98.2545766;95 0;0 0 2 100% 0 ZXVUBPLDUMSDOE-UHFFFAOYSA-N C1CCc2c(C1)c(c(s2)NC(=O)c1cccc2ccccc12)C#N.O 16760525 1 NB2011_RBC 99.46188183 0 0 1 100% 0 KOZFSFOOLUUIGY-IYYJOCMQSA-N C[C@]12[C@@](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)(C(=O)OC)O 490561 2 NB2011_RBC;BC2013_Millipore 82.52400983;71 0;0 0 2 100% 0 QQUXFYAWXPMDOE-UHFFFAOYSA-N C1c2c(c3ccccc3NC1=O)[nH]c1c2cc(cc1)Br 3820 2 NB2011_RBC;BC2013_Millipore 100.1182248;89 0;0 0 2 100% 0 BLLBARDQJSOSJD-PGUFJCEWSA-N CN([C@H](Cc1ccc(cc1)OOSOc1cccc2c1ccnc2)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2 - 1 NB2011_RBC 102.927764 0 0 1 100% 0 LLLQTDSSHZREGW-UHFFFAOYSA-N CN(CC=Cc1ccc(cc1)Cl)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(cc1)OC 3837 1 NB2011_RBC 103.9840937 0 0 1 100% 0 FMETVQKSDIOGPX-UHFFFAOYSA-N C1CCC(C1)n1cc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1 6603792 2 NB2011_RBC;BC2013_Millipore 98.28900731;99 0;0 0 2 100% 0 CZQHHVNHHHRRDU-UHFFFAOYSA-N C1COCCN1c1cc(=O)c2c(o1)c(ccc2)c1ccccc1 3973 2 NB2011_RBC;BC2013_Millipore 99.45560103;92 0;0 0 2 100% 0 NGAGMBNBKCDCDJ-UHFFFAOYSA-N C1CN(CCN1)c1cc(=O)c2c(o1)c(ccc2)c1ccccc1 3971 2 NB2011_RBC;BC2013_Millipore 101.3459819;97 0;0 0 2 100% 0 NHBMKTBZZSJUGA-HKRCYGBASA-N c1(c(cccc1)S/C(=C(/c1cccc(c1)[C@H](c1ccncc1)O)\C#N)/N)N - 1 NB2011_RBC 102.7170353 0 0 1 100% 0 GYQSWJNGTWVFOL-UHFFFAOYSA-N C1CC(=O)N(C1=O)C1=C(C(=O)c2ccccc2C1=O)Cl 389898 1 NB2011_RBC 98.71131822 0 0 1 100% 0 JLOXTZFYJNCPIS-UHFFFAOYSA-N c1ccc(c(c1)C(=C(N)Sc1ccc(cc1)N)C#N)C(F)(F)F 24906275 1 NB2011_RBC 101.974826 0 0 1 100% 0 FPYJSJDOHRDAMT-UHFFFAOYSA-N Cc1c([nH]c(c1C(=O)N1CCN(CC1)C)C)C=C1c2c(ccc(c2)S(=O)(=O)N(C)c2cc(ccc2)Cl)NC1=O 53396327 1 NB2011_RBC 95.38023704 0 0 1 100% 0 UQPMANVRZYYQMD-UHFFFAOYSA-N c1cc(ccc1Nc1c2c(ncnc2n[nH]1)N)F 11644425 1 NB2011_RBC 87.78312593 0 0 1 100% 0 ODYAQBDIXCVKAE-UHFFFAOYSA-N c1ccc(c(c1)c1ccc(cc1)CCCC(=O)Nc1ccc(cc1)O)F 11382492 2 NB2011_RBC;BC2013_Millipore 106.2494753;93 0;0 0 2 100% 0 IBAKVEUZKHOWNG-UHFFFAOYSA-N c1ccc(cc1)Oc1ccc(cc1)CCNc1ncnc2c1cc(cc2)N 509554 1 NB2011_RBC 104.4210146 0 0 1 100% 0 VXPWQNBKEIVYIS-OAHLLOKOSA-N C[C@H](c1ccccc1)Nc1nccc(c1)c1c([nH]c(n1)SC)c1ccc(cc1)F 10862355 1 NB2011_RBC 99.87985175 0 0 1 100% 0 DZFBYHUKZSRPHU-UHFFFAOYSA-N c1cc(ccc1c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1)F 4665 2 NB2011_RBC;BC2013_Millipore 97.16007101;105 0;0 0 2 100% 0 QFWCYNPOPKQOKV-UHFFFAOYSA-N COc1cccc(c1N)c1cc(=O)c2ccccc2o1 4713 2 NB2011_RBC;BC2013_Millipore 100.7134835;94 0;0 0 2 100% 0 BGIYKDUASORTBB-UHFFFAOYSA-N c1cc(ccc1c1nc(c([nH]1)c1ccncc1)c1ccc(cc1)F)[N+](=O)[O-] 4712 2 NB2011_RBC;BC2013_Millipore 106.8928098;89 0;0 0 2 100% 0 KFHMLBXBRCITHF-UHFFFAOYSA-N CNc1ncc2c(c1)c(ncn2)Nc1cc(ccc1)Br 4707 2 NB2011_RBC;BC2013_Millipore 99.59962971;63 0;0 0 2 100% 0 WUPUZEMRHDROEO-UHFFFAOYSA-N CCC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(ccc1)Br 4709 2 NB2011_RBC;BC2013_Millipore 93.44261232;81 0;0 0 2 100% 0 CZDUJGOCEPWCNA-UHFFFAOYSA-N CCCC(=O)Oc1cc2c(cc1)[nH]c(c2)C(=O)c1cc2ccccc2[nH]1 5330548 2 NB2011_RBC;BC2013_Millipore 100.6786164;92 0;0 0 2 100% 0 INTPTKHSGKBHHW-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)OC 10907042 2 NB2011_RBC;BC2013_Millipore 99.31103923;98 0;0 0 2 100% 0 ZDNURMVOKAERHZ-UHFFFAOYSA-N COc1c(cc2c(c1)Cc1c2[nH]nc1Nc1cc(ccc1)F)OC 9797370 2 NB2011_RBC;BC2013_Millipore 95.3067157;77 0;0 0 2 100% 0 PEPCXHNLEXQQSE-UHFFFAOYSA-N Cc1ccccc1C(=O)NC(=S)Nc1ccc(cc1)Oc1c2cc(c(cc2ncc1)OC)OC.O.O.O 16760609 2 NB2011_RBC;BC2013_Millipore 102.6920077;112 0;0 0 2 100% 0 DGCXNBUJPWPMJJ-UHFFFAOYSA-N n12c(nnn1)nc1c(n2)[C@H](c2c1cccc2)O - 1 NB2011_RBC 97.08973099 0 0 1 100% 0 VFBGXTUGODTSPK-UHFFFAOYSA-N c1cc2c(c3c1NC(=O)C3=Cc1cnc[nH]1)scn2 57351456 1 NB2011_RBC 90.56401565 0 0 1 100% 0 ZJFMARHFPUZEKI-UHFFFAOYSA-N c1cc2c(cc1Cl)C(=Cc1cc(c(c(c1)Cl)O)Cl)C(=O)N2 24906292 1 NB2011_RBC 100.3930367 0 0 1 100% 0 SQWZFLMPDUSYGV-UHFFFAOYSA-N c1cc2nccnc2cc1C=C1C(=O)NC(=O)S1 24906273 1 NB2011_RBC 101.2022385 0 0 1 100% 0 SRLVNYDXMUGOFI-UHFFFAOYSA-N c1cc2c(cc1C=C1C(=O)NC(=O)S1)OC(O2)(F)F 53394675 1 NB2011_RBC 99.96355448 0 0 1 100% 0 KKDPIZPUTYIBFX-UHFFFAOYSA-N c1ccc(cc1)n1c2c(cn1)c(ncn2)N 4879 2 NB2011_RBC;BC2013_Millipore 102.7742657;95 0;0 0 2 100% 0 GDQXJQSQYMMKRA-UHFFFAOYSA-N CC(C)(C)n1c2c(c(n1)Cc1cccc3ccccc13)c(ncn2)N 5154691 2 NB2011_RBC;BC2013_Millipore 30.65445235;3 1;1 2 0 100% 1 RONQPWQYDRPRGG-UHFFFAOYSA-N c1cc(ccc1Nc1c(cc2c(c1)C(=O)NC2=O)Nc1ccc(cc1)F)F 6711154 2 NB2011_RBC;BC2013_Millipore 107.7989702;95 0;0 0 2 100% 0 KIWODJBCHRADND-UHFFFAOYSA-N c1ccc(cc1)NC1=C(C(=O)NC1=O)c1cn(c2ccccc12)CCCn1ccnc1 6419755 2 NB2011_RBC;BC2013_Millipore 87.88797089;109 0;0 0 2 100% 0 PMXCMJLOPOFPBT-OAHLLOKOSA-N CC(C)[C@@H](CO)Nc1nc2c(c(n1)Nc1cc(ccc1)Cl)ncn2C(C)C 12084804 1 NB2011_RBC 71.66927987 0 0 1 100% 0 QFJCIRLUMZQUOT-JRLVRMFHSA-N C[C@@H]1CC[C@@H]2C[C@@H](C(=CC=CC=C[C@@H](C[C@@H](C(=O)[C@@H]([C@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)C)C)O)OC)C)C)C)OC - 1 NB2011_RBC 89.50359577 0 0 1 100% 0 LLJRXVHJOJRCSM-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)c1ccncc1 644354 2 NB2011_RBC;BC2013_Millipore 89.71542588;111 0;0 0 2 100% 0 CMKMGFAUKPAOMG-AWEZNQCLSA-N NCC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(cnc2)C 11976582 1 NB2011_RBC 85.09662138 0 0 1 100% 0 FXGHOAZJQNLNFD-KRWDZBQOSA-N c1c2c(ccc1)n1c(c2C2=C(C(=O)NC2=O)c2cn(c3c2cccc3)C)C[C@H](CC1)CN(C)C 127757 1 NB2011_RBC 90.88426103 0 0 1 100% 0 XFXDYDZBKXMGBX-HOTGVXAUSA-N c1cc(ccn1)[C@H]1[C@@H](N=C(N1)c1ccc(cc1)OC)CC - 1 NB2011_RBC 90.30720708 0 0 1 100% 0 NJNKPVPFGLGHPA-UHFFFAOYSA-N C1=CC(=O)C=CC1=c1[nH]c(c([nH]1)c1ccncc1)c1ccc(cc1)F - 1 NB2011_RBC 89.02166078 0 0 1 100% 0 CDMGBJANTYXAIV-MHZLTWQESA-N C[S@](=O)c1ccc(cc1)c1nc(c([nH]1)c1ccncc1)c1ccc(cc1)F 9543416 1 NB2011_RBC 91.10028432 0 0 1 100% 0 VSPFURGQAYMVAN-UHFFFAOYSA-N C1CNCCC1n1cnc(c1c1nc(ncc1)N)c1ccc(cc1)F 5164 2 NB2011_RBC;BC2013_Millipore 91.54666637;77 0;0 0 2 100% 0 OTPNDVKVEAIXTI-IYBDPMFKSA-N C1C[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n([C@H]1O2)c6c34)c(=O)[nH]c5=O 447446 1 NB2011_RBC 75.42396664 0 0 1 100% 0 BHWCZLOXTLWZAQ-UHFFFAOYSA-N Cc1nc(c(o1)c1ccncc1)c1ccccc1 5174 2 NB2011_RBC;BC2013_Millipore 84.84232183;105 0;0 0 2 100% 0 YOELZIQOLWZLQC-UHFFFAOYSA-N C1CSc2nc(c(n12)c1ccncc1)c1ccc(cc1)F 5228 2 NB2011_RBC;BC2013_Millipore 87.99834222;107 0;0 0 2 100% 0 ZFGXZJKLOFCECI-UHFFFAOYSA-N c1c(ccc(c1)Cl)c1nc(sc1)Nc1ccc(cc1)O 753704 1 NB2011_RBC 89.56979766 0 0 1 100% 0 DMWVGXGXHPOEPT-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1ccc(cc1)Oc1ccccc1)OC 1474853 2 NB2011_RBC;BC2013_Millipore 85.5113017;106 0;0 0 2 100% 0 HKSZLNNOFSGOKW-HMWZOHBLSA-N C[C@]12[C@H]([C@H](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)NC)OC 451705 2 NB2011_RBC;BC2013_Millipore 37.57125135;79 1;0 1 1 50% 2 WNRSTFUVBWNELX-UHFFFAOYSA-N CC(=O)O.c1ccc2c(c1)nc1n2c(=O)c2cccc3c(ccc1c23)C(=O)O 16760660 1 NB2011_RBC 90.56300851 0 0 1 100% 0 LOGJQOUIVKBFGH-UHFFFAOYSA-N CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)C2=Cc1cc2c([nH]1)CCCC2 5309 1 NB2011_RBC 85.80150313 0 0 1 100% 0 QNUKRWAIZMBVCU-UHFFFAOYSA-N COc1cc2c(cc1)NC(=O)C2=Cc1cnc[nH]1 24906268 1 NB2011_RBC 91.12312653 0 0 1 100% 0 XPLJEFSRINKZLC-UHFFFAOYSA-N CCN(CC)CCNC(=O)c1c([nH]c(c1C)C=C1c2c(ccc(c2)Cl)NC1=O)C 24906267 1 NB2011_RBC 76.92453294 0 0 1 100% 0 MLKHXLFEYOOYEY-UHFFFAOYSA-N Cn1cc(c2ccccc12)C=C1c2c(ccc(c2)S(=O)(=O)N)NC1=O 24906266 1 NB2011_RBC 57.35608297 0 0 1 100% 0 LCACSMNPIITJGG-UHFFFAOYSA-N c1cc(cc(c1)Nc1nc(ncc1C(=O)N)NCCN)C(F)(F)F.O.O.Cl.Cl 16760670 2 NB2011_RBC;BC2013_Millipore 85.45101208;102 0;0 0 2 100% 0 KFLWBZPSJQPRDD-UHFFFAOYSA-N C1Oc2c(O1)cc(cc2)C=C[N+](=O)[O-] 94945 1 NB2011_RBC 87.46733406 0 0 1 100% 0 NMEUKWOOQOHUNA-UHFFFAOYSA-N c1cc(cnc1)CNc1ncc2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1)F)Cl 9549300 1 NB2011_RBC 85.24217607 0 0 1 100% 0 IBCXZJCWDGCXQT-UHFFFAOYSA-N c1ccc2c(c1)c(ccn2)c1c([nH]nc1)c1ccccn1 447966 2 NB2011_RBC;BC2013_Millipore 89.11279985;109 0;0 0 2 100% 0 BTUOOXPZOVNPMF-UHFFFAOYSA-N Cc1cccc(n1)c1c(nc([nH]1)C(C)(C)C)c1cc2c(cc1)OCO2.Cl 16079009 2 NB2011_RBC;BC2013_Millipore 91.43905516;126 0;0 0 2 100% 0 UOHFCPXBKJPCAD-UHFFFAOYSA-N COc1ccc(cc1)C=C(C#N)C#N 2063 2 NB2011_RBC;BC2013_Millipore 90.61955078;105 0;0 0 2 100% 0 TUCIOBMMDDOEMM-UHFFFAOYSA-N c1ccc(cc1)CNC(=O)C(=Cc1cc(c(cc1)O)O)C#N 2390 1 NB2011_RBC 88.17048017 0 0 1 100% 0 DXVJRTIPBNBLLB-UHFFFAOYSA-N c1cc(ccc1C=C(C#N)C(=C(C#N)C#N)N)O 2045 1 NB2011_RBC 88.12575624 0 0 1 100% 0 FQNCLVJEQCJWSU-UHFFFAOYSA-N Cc1cc2ncc(nc2cc1C)c1ccccc1 2048 2 NB2011_RBC;BC2013_Millipore 95.62184594;118 0;0 0 2 100% 0 QNOXYUNHIGOWNY-UHFFFAOYSA-N COc1c(cc2c(c1)ncc(n2)c1ccccc1)OC 2049 2 NB2011_RBC;BC2013_Millipore 86.35596568;125 0;0 0 2 100% 0 GFNNBHLJANVSQV-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1cc(ccc1)Cl)OC 2051 2 NB2011_RBC;BC2013_Millipore 59.6620993;45 0;1 1 1 50% 2 PMUJUSJUVIXDQC-UHFFFAOYSA-N CCOC(=O)c1c([nH]c(c1C)C=C1c2ccccc2NC1=O)C 5654 1 NB2011_RBC 89.46652609 0 0 1 100% 0 GGPZCOONYBPZEW-UHFFFAOYSA-N c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)NCc1ccncc1 9797919 2 NB2011_RBC;BC2013_Millipore 89.60001318;117 0;0 0 2 100% 0 YUWFTONEHHSMEI-CZUORRHYSA-N C1=C(C(=C[C@@H]2[C@@H]1C(=NC=N2)Oc1ccc(c(c1)Cl)NC(=O)NCCC)OC)OC - 1 NB2011_RBC 89.4183447 0 0 1 100% 0 RFHPWPWVGFSLOP-UHFFFAOYSA-N C1CCc2c(C1)cc([nH]2)C=C1c2c(ccc(c2)Br)NC1=O 5655 1 NB2011_RBC 88.59489152 0 0 1 100% 0 WUWDLXZGHZSWQZ-UHFFFAOYSA-N Cc1cc(c([nH]1)C=C1c2ccccc2NC1=O)C 123015 1 NB2011_RBC 89.1824772 0 0 1 100% 0 HBWLNACPIFKNIP-UHFFFAOYSA-N COc1ccc(cc1)c1cn2c(c(cn2)c2cscc2)nc1 5329468 2 NB2011_RBC;BC2013_Millipore 87.47358262;123 0;0 0 2 100% 0 QDLHCMPXEPAAMD-BLNDMVMCSA-N [C@H]1([C@]2(c3c(C(=O)O1)coc3C(=O)C1=C2[C@H](C[C@]2([C@@H]1CCC2=O)C)OC(=O)C)C)COC - 1 NB2011_RBC 96.83787668 0 0 1 100% 0 BLQHLDXMMWHXIT-YSZXOBSOSA-N C[C@@H]([C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1)N.O.Cl.Cl - 1 NB2011_RBC 95.46847767 0 0 1 100% 0 AXPBLFXFGVEGKU-UHFFFAOYSA-N c1(c(cc(c(c1)Cl)CO)Nc1c(cnc2c1cc(c(c2)OCCCN1CCN(CC1)C)OC)C#N)Cl - 1 NB2011_RBC 12.4799547 1 1 0 100% 1 PIQCTGMSNWUMAF-UHFFFAOYSA-N C1N(CCN(C1)C)c1cc2c(cc1)nc([nH]2)c1c(c2c([nH]c1=O)cccc2F)N 135398510 1 NB2011_RBC 73.45277671 0 0 1 100% 0 ZTFBIUXIQYRUNT-MDWZMJQESA-N c1c(ccc(c1)C(F)(F)F)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1 6444692 1 NB2011_RBC 92.24988417 0 0 1 100% 0 BTIHMVBBUGXLCJ-OAHLLOKOSA-N OC[C@H](Nc1nc2n(C(C)C)cnc2c(n1)NCc1ccccc1)CC 160355 1 NB2011_RBC 90.97958575 0 0 1 100% 0 UJLAWZDWDVHWOW-AAEUAGOBSA-N c1(c2c(ncn1)[nH]cc2)N([C@H]1CN(CC[C@@H]1C)C(=O)CC#N)C 25180101 1 NB2011_RBC 89.8339471 0 0 1 100% 0 FYSRKRZDBHOFAY-UHFFFAOYSA-N c1c(c(c(cc1)F)N(c1nc(c(cc1)C(=O)N)c1c(cc(cc1)F)F)C(=O)N)F 10341154 1 NB2011_RBC 83.88163336 0 0 1 100% 0 JDDSPCRIJZRHBB-UHFFFAOYSA-N Nc1nccc(n1)-c1c(ncn1CCCN1CCOCC1)-c1ccc(F)cc1 9800117 1 NB2016_GPCR 3.04 0 0 1 100% 0 IZZFCONHZHYYET-UHFFFAOYSA-N NC(=O)Cc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 53239985 1 NB2016_GPCR 2.09 0 0 1 100% 0 GLWRGNCTKNNGMV-UHFFFAOYSA-N CCc1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 10321190 1 NB2016_GPCR 3.15 0 0 1 100% 0 NCIAOAAFFQTLIX-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 15872409 1 NB2016_GPCR 2.72 0 0 1 100% 0 INPGJMSTKSQOMI-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2cccc(c2)C(F)(F)F)n1 15872407 1 NB2016_GPCR 3.51 0 0 1 100% 0 JQHSODWZKVGCLV-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(cc2)C#N)n1 15872391 1 NB2016_GPCR 2.48 0 0 1 100% 0 BAQDKMDAORZIMZ-UHFFFAOYSA-N OC(=O)C(F)(F)F.Cc1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)c1C 56604024 1 NB2016_GPCR 1.15 0 0 1 100% 0 HIPGWLDSFHGAAY-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(F)c(F)c2)n1 15872408 1 NB2016_GPCR 0.57 0 0 1 100% 0 RGWJYCCSHANDCO-UHFFFAOYSA-N COc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 15872406 1 NB2016_GPCR 3.62 0 0 1 100% 0 ILMZGRFZRBXPAP-UHFFFAOYSA-N CC(C)(C)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 18536613 1 NB2016_GPCR 2.44 0 0 1 100% 0 MLNSFBMGRWGGII-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccccc2)n1 15872388 1 NB2016_GPCR 1.66 0 0 1 100% 0 ZTUCRQHYVRNKFG-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(Cl)cc2)n1 18536627 1 NB2016_GPCR 1.29 0 0 1 100% 0 XLIWJFSCQYQXAI-UHFFFAOYSA-N NC(=O)CCc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1 53239984 1 NB2016_GPCR -1.48 0 0 1 100% 0 QESOEGOVASIYOF-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc(Oc3ccccc3)cc2)n1 15872400 1 NB2016_GPCR 2.19 0 0 1 100% 0 XRMIXMGGCDFGRF-UHFFFAOYSA-N Fc1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 9910722 1 NB2016_GPCR -1.46 0 0 1 100% 0 KUUOIZXIXAEQRY-UHFFFAOYSA-M [Li+].[O-]C(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 56603997 1 NB2016_GPCR 3.04 0 0 1 100% 0 NRSWDNMMJZYTGV-UHFFFAOYSA-N NC(=O)c1ccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)cc1 9890357 1 NB2016_GPCR 3.09 0 0 1 100% 0 AKMVOBFZFANXPT-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2cccc(F)c2)n1 15872404 1 NB2016_GPCR 3.09 0 0 1 100% 0 OYUMKIMOEUHNPB-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccnc(Oc2ccc3OCOc3c2)n1 15872403 1 NB2016_GPCR 3.9 0 0 1 100% 0 SVRAGOOKTLUHES-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(N)n1)-c1ccc(F)cc1 22464113 1 NB2016_GPCR 2.9 0 0 1 100% 0 DOJXCIZDAFPMQV-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(Nc2ccccc2)n1)-c1ccc(F)cc1 17892742 1 NB2016_GPCR 12.59 0 0 1 100% 0 QQJUCFIPZAVTEU-UHFFFAOYSA-N CC1(C)CC(CC(C)(C)N1)n1cnc(c1-c1ccnc(N)n1)-c1ccc(F)cc1 10475737 1 NB2016_GPCR 0.62 0 0 1 100% 0 XKOQKLFWCLUSAU-UHFFFAOYSA-N CN1CCC(CC1)n1cnc(c1-c1ccnc(NCCO)n1)-c1ccc(F)cc1 44329036 1 NB2016_GPCR 8.07 0 0 1 100% 0 YNEJNUAUXPCFAS-UHFFFAOYSA-N Nc1nccc(n1)-c1c(ncn1C1CCC(O)CC1)-c1ccc(F)cc1 22464120 1 NB2016_GPCR 14.72 0 0 1 100% 0 HVYANQUWASOZQI-UHFFFAOYSA-N NC(=O)c1ccc2c(c(nn2c1)-c1ccc(F)cc1)-c1ccnc(NCCCO)n1 10272700 1 NB2016_GPCR 11.38 0 0 1 100% 0 NIYPUFWRJTYAKU-WLHGVMLRSA-N OC(=O)\C=C\C(O)=O.OCCCNc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 56604000 1 NB2016_GPCR 7.56 0 0 1 100% 0 VXXRMUXEIWYVDP-UHFFFAOYSA-N CS(O)(=O)=O.CN(C)CCCNc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 56603987 1 NB2016_GPCR 0.9 0 0 1 100% 0 JQUJTXXKVLSAEV-UHFFFAOYSA-N Nc1nccc(n1)-c1c(nn2cc(ccc12)C(F)(F)F)-c1ccc(F)cc1 9947709 1 NB2016_GPCR 1.91 0 0 1 100% 0 CCPYQRYMNOYXGL-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2cc(ccc2c1-c1ccnc(NC2CC2)n1)C#N 10133732 1 NB2016_GPCR 2.45 0 0 1 100% 0 UBABNUZHWFXYNS-UHFFFAOYSA-N Cl.Nc1nc(cs1)-c1ccc2NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c2c1 56681565 1 NB2016_GPCR -2.45 0 0 1 100% 0 XKTUKRBLWOHYIL-UHFFFAOYSA-N Oc1c(Cl)cc(C=C2C(=O)Nc3ccc(cc23)C(=O)c2ccco2)cc1Cl 53239978 1 NB2016_GPCR 2.52 0 0 1 100% 0 FIGCSMLMEFLPMM-UHFFFAOYSA-N Cl.Oc1c(Br)cc(C=C2C(=O)Nc3ccc(cc23)-c2cccnc2)cc1Br 56667992 1 NB2016_GPCR 3.11 0 0 1 100% 0 LMXYVLFTZRPNRV-UHFFFAOYSA-N Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br 5034 1 NB2016_GPCR 4.33 0 0 1 100% 0 XGIIRMLBZISRPR-UHFFFAOYSA-N COC(=O)c1ccc2NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)c2c1 53239955 1 NB2016_GPCR 3.68 0 0 1 100% 0 CBXVHMLTAMBOAT-UHFFFAOYSA-N Cc1ccc2NC(=O)\C(c2c1)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 0.71 0 0 1 100% 0 FOTACNUKABBYFV-YVLHZVERSA-N CC(C)COC(=O)c1ccc2NC(=O)\C(=C/Nc3ccc(cc3)S(N)(=O)=O)c2c1 - 1 NB2016_GPCR 1.51 0 0 1 100% 0 YWGGNXADJYGMJY-UHFFFAOYSA-N Cc1cc(Cl)cc2C(=NNc3ccc(cc3)S(N)(=O)=O)C(=O)Nc12 - 1 NB2016_GPCR 1.46 0 0 1 100% 0 KFUHNOUIIKZZNO-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4ncccc4c23)cc1 - 1 NB2016_GPCR 13.2 0 0 1 100% 0 ADGOSWMTFHSWDE-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCCn2ccnc2)cc1 - 1 NB2016_GPCR 5.27 0 0 1 100% 0 LTYGAJVXAFJKSY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c23)cc1 - 1 NB2016_GPCR 12.19 0 0 1 100% 0 XHBOHQMIFHBKMM-GDNBJRDFSA-N CN(C)c1ccc2NC(=O)\C(=C/Nc3ccc(cc3)S(N)(=O)=O)c2c1 - 1 NB2016_GPCR 3.08 0 0 1 100% 0 ZQAZHQLWCKQXTD-GDNBJRDFSA-N C\C(Nc1ccc(cc1)S(N)(=O)=O)=C1\C(=O)Nc2ccccc12 - 1 NB2016_GPCR -2.22 0 0 1 100% 0 CQSUILWVYSOEJC-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1 - 1 NB2016_GPCR 6.29 0 0 1 100% 0 AEVUOGUMOQAWBH-UHFFFAOYSA-N Cc1cccc2c1NC(=O)\C2=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 2.09 0 0 1 100% 0 TTYSGEABGJKUIS-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCc2ccncc2)cc1 - 1 NB2016_GPCR 4.17 0 0 1 100% 0 OSOOMYVRUVOQLW-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(Cl)cc23)cc1 - 1 NB2016_GPCR 2.86 0 0 1 100% 0 ZBJSSXLSSOZYFR-UHFFFAOYSA-N CC(C)=Cc1cccc2NC(=O)\C(c12)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR 2.38 0 0 1 100% 0 ZOVGOJSKGVLAJH-UHFFFAOYSA-N CC(C)(CO)CNC(=O)c1ccc2NC(=O)\C(c2c1)=N/Nc1ccc(cc1)S(N)(=O)=O - 1 NB2016_GPCR -0.62 0 0 1 100% 0 KBESLZOGXNTNCJ-UHFFFAOYSA-N CC(C)c1ccc2c(NC(=O)\C2=N\Nc2ccc(cc2)S(N)(=O)=O)c1 - 1 NB2016_GPCR 0.29 0 0 1 100% 0 ZPFCKJPJMGEQTJ-UHFFFAOYSA-N Cl.NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3cccc(CCc4ccncc4)c23)cc1 - 1 NB2016_GPCR 0.87 0 0 1 100% 0 HLUXRVXOTIQDHH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)-c2cnco2)cc1 - 1 NB2016_GPCR -0.26 0 0 1 100% 0 LTYGAJVXAFJKSY-XFFZJAGNSA-N NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccc4ncsc4c23)cc1 - 1 NB2016_GPCR 8.11 0 0 1 100% 0 NXNQLECPAXXYTR-UHFFFAOYSA-N O=C1Nc2c(nccc2)C1=Cc1c2c(n(c1)C)cccc2 16219401 1 NB2016_GPCR 5.16 0 0 1 100% 0 KMHXVUCYJPXSIV-DHDCSXOGSA-N O=C1Nc2ccccc2\C1=C\Nc1ccc(cc1)-n1cncn1 - 1 NB2016_GPCR 2.59 0 0 1 100% 0 KCVNXJLUFNZAMY-LCYFTJDESA-N NS(=O)(=O)c1cccc(N\C=C2/C(=O)Nc3ccccc23)c1 - 1 NB2016_GPCR 3.73 0 0 1 100% 0 WPAUHINVDSQAEQ-FLIBITNWSA-N O=C1Nc2ccccc2\C1=C\Nc1ccc2[nH]c(=O)[nH]c2c1 - 1 NB2016_GPCR 5.98 0 0 1 100% 0 RIJBDOXTEPVDPJ-APSNUPSMSA-N COc1ccccc1-c1cc(\C=C2/C(=O)Nc3ncc(Br)cc23)cc(Br)c1O 9827373 1 NB2016_GPCR 4.26 0 0 1 100% 0 VZCJCGYMMSXPBM-SSZFMOIBSA-N Oc1ccc2c(CC\C2=C2\C(=O)Nc3ccccc23)c1 44386338 1 NB2016_GPCR 2.84 0 0 1 100% 0 UGKCASUMDGHTLI-UVTDQMKNSA-N CS(=O)(=O)Nc1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1 - 1 NB2016_GPCR -0.64 0 0 1 100% 0 XDQUYQKTDSDQRL-UHFFFAOYSA-N CCn1c(nc2ccncc12)-c1nonc1N 44397010 1 NB2016_GPCR 0.27 0 0 1 100% 0 JRYCXZUZWFHQPB-UHFFFAOYSA-N Nc1nonc1-c1nc2cnccc2n1C1CCCCC1 44397032 1 NB2016_GPCR -1.63 0 0 1 100% 0 OHBDLKLACOYJNL-UHFFFAOYSA-N Cn1c(nc2cnccc12)-c1nonc1N 11680113 1 NB2016_GPCR 2 0 0 1 100% 0 CFCWMGRWMVZFQN-UHFFFAOYSA-N CCn1c(nc2ccc(F)cc12)-c1nonc1N 10236195 1 NB2016_GPCR 1.12 0 0 1 100% 0 HCRQPXYLXXLKPT-UHFFFAOYSA-N CCn1c(nc2ccccc12)-c1nonc1N 599038 1 NB2016_GPCR 1.88 0 0 1 100% 0 GMCZGAWPMLORCQ-UHFFFAOYSA-N CCc1nccc2n(CC)c(nc12)-c1nonc1N 44397147 1 NB2016_GPCR 1.5 0 0 1 100% 0 AFDUEISTJMYVSO-UHFFFAOYSA-N NCc1ccc(cc1)-n1c(nc2cnccc12)-c1nonc1N 44397453 1 NB2016_GPCR 1.42 0 0 1 100% 0 KFWBJWDHALYVMK-UHFFFAOYSA-N CN(C)CCCn1c(nc2cnccc12)-c1nonc1N 44397710 1 NB2016_GPCR 2.2 0 0 1 100% 0 XXTCPTVXBKEROM-UHFFFAOYSA-N CCn1c(nc2c(nccc12)N1CCCC1)-c1nonc1N 44397201 1 NB2016_GPCR -1.17 0 0 1 100% 0 ATTRJLKUPUIICC-UHFFFAOYSA-N CCOc1nccc2n(CC)c(nc12)-c1nonc1N 44396990 1 NB2016_GPCR 0.5 0 0 1 100% 0 YOLMUJOPRUSEGJ-QRPNPIFTSA-N Cl.CCn1c(nc2cncc(C(=O)N3CC[C@H](N)C3)c12)-c1nonc1N 57398150 1 NB2016_GPCR 2.54 0 0 1 100% 0 KODFUVBIVXFWPF-UHFFFAOYSA-N CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(cc4)N(C)C)c3)cc12)-c1nonc1N 16099859 1 NB2016_GPCR 0.71 0 0 1 100% 0 UYKVMFKKKLLDGL-UHFFFAOYSA-N Cl.CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc12)-c1nonc1N 57398146 1 NB2016_GPCR 3.05 0 0 1 100% 0 JZMFBTBVTPAGEQ-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OCC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N 56603995 1 NB2016_GPCR -2.94 0 0 1 100% 0 ZNQRTKUBYISFTI-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OCCCN)c12)C#CCN)-c1nonc1N 56604005 1 NB2016_GPCR -2.62 0 0 1 100% 0 QQQGLCMEJYJOMK-YDALLXLXSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OC[C@@H]3CCCN3)c12)C#CC(C)(C)O)-c1nonc1N 56603966 1 NB2016_GPCR 1.1 0 0 1 100% 0 KKMDOYLDYOJWIA-UHFFFAOYSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(ncc(OC3CCNCC3)c12)C#CC(C)(C)O)-c1nonc1N 56604013 1 NB2016_GPCR 1.63 0 0 1 100% 0 KLJXDQVVVCKVLJ-UHFFFAOYSA-N Cl.CCn1c(nc2cncc(C(=O)N3CCNCC3)c12)-c1nonc1N 57401573 1 NB2016_GPCR 3.87 0 0 1 100% 0 RIIYKHQJSKRYKG-UHFFFAOYSA-N CCn1c(nc2cncc(C(=O)NCCNC)c12)-c1nonc1N 25023715 1 NB2016_GPCR 0.78 0 0 1 100% 0 JHBURLBWOXZZGX-UHFFFAOYSA-N CCn1c(nc2c(nc(CN3CCCC3)cc12)C#CC(C)(C)O)-c1nonc1N 11959377 1 NB2016_GPCR 0.96 0 0 1 100% 0 YESZPTXRITXXAP-LMOVPXPDSA-N OC(=O)C(F)(F)F.CCn1c(nc2c(nc(O[C@@H](CN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 56604034 1 NB2016_GPCR 1.16 0 0 1 100% 0 NPRGDRYIMFLLIG-OAHLLOKOSA-N CCn1c(nc2c(nc(OC[C@@H](N)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 11959682 1 NB2016_GPCR 1.73 0 0 1 100% 0 NPRGDRYIMFLLIG-HNNXBMFYSA-N CCn1c(nc2c(nc(OC[C@H](N)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N 11959683 1 NB2016_GPCR 1.24 0 0 1 100% 0 CENXLZQVCQOSRZ-UHFFFAOYSA-N Cl.CCn1c(nc2c(nc(OCCNC)cc12)C#CC(C)(C)O)-c1nonc1N 57391875 1 NB2016_GPCR 2.13 0 0 1 100% 0 DYYZXRCFCVDSKD-UHFFFAOYSA-N CN(C)c1cc2c(Nc3ccc4n(Cc5ccccc5)ncc4c3)ncnc2cn1 6603857 1 NB2016_GPCR 2.11 0 0 1 100% 0 RCDUEGIHNAMABT-UHFFFAOYSA-N CN(C)c1cc2c(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)ncnc2cn1 22727427 1 NB2016_GPCR 3.25 0 0 1 100% 0 FNFDRKGPSWNLTB-UHFFFAOYSA-N Cl.C(c1nc2ccc(Nc3ncnc4ccccc34)cc2[nH]1)c1ccccc1 57401574 1 NB2016_GPCR 1.8 0 0 1 100% 0 IAVGAAAFEZBPEV-UHFFFAOYSA-N Cl.COc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1OC 57398148 1 NB2016_GPCR 2.63 0 0 1 100% 0 RNVAYYNPHCMLEQ-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1nc(cs1)-c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 57390087 1 NB2016_GPCR 8.6 0 0 1 100% 0 CTWNMPWQARDODM-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1nc(cs1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(c4)C(F)(F)F)cc3)c2c1 57395317 1 NB2016_GPCR 2.09 0 0 1 100% 0 MLKBEZWZIXORGM-UHFFFAOYSA-N Cl.COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398154 1 NB2016_GPCR 0.41 0 0 1 100% 0 WLLKPDBSPXZCTG-UHFFFAOYSA-N CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3cccc(c3)C#C)c2c1 5329489 1 NB2016_GPCR -1.52 0 0 1 100% 0 ZZXNOEUJHJIRJJ-UHFFFAOYSA-N Cl.Fc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1 57399800 1 NB2016_GPCR 2.22 0 0 1 100% 0 NAHPEMQMXDXGBZ-UHFFFAOYSA-N CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(c3)C(F)(F)F)c2c1 21951965 1 NB2016_GPCR 0.47 0 0 1 100% 0 PNYRMDAVOUGHJW-UHFFFAOYSA-N Cl.CCCN(CCS(C)(=O)=O)Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 57398153 1 NB2016_GPCR 1.36 0 0 1 100% 0 CJQVGTFFDYKCRG-UHFFFAOYSA-N C(Oc1ccc(Nc2ncnc3ccc(cc23)-c2ccco2)cc1)c1ccccc1 22609796 1 NB2016_GPCR 1.67 0 0 1 100% 0 ZEISXVZSRKYNKM-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1coc(c1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57394601 1 NB2016_GPCR 4.04 0 0 1 100% 0 URAIHJKKRZAQEB-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398151 1 NB2016_GPCR 3 0 0 1 100% 0 SRQLXMOPGYRMCT-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccoc1-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 57398152 1 NB2016_GPCR 1.51 0 0 1 100% 0 JLBVWHHVKVXOOR-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(COCCS(=O)(=O)c4ccccc4)o3)cc2Cl)c1 9917474 1 NB2016_GPCR 1.36 0 0 1 100% 0 DCPZWIVIBBJNTC-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2c1 44532523 1 NB2016_GPCR 2.4 0 0 1 100% 0 YVXGUCHVNMVCSB-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(c3)C(F)(F)F)c2c1 57394602 1 NB2016_GPCR 3.55 0 0 1 100% 0 GTCSPWZAYYRZHP-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4ccccc4)c(Br)c3)c2c1 57391094 1 NB2016_GPCR -0.22 0 0 1 100% 0 HENOKQUXXFVOCS-UHFFFAOYSA-N OC(=O)C(F)(F)F.Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(CN4CCS(=O)CC4)o3)cc2Cl)c1 56603975 1 NB2016_GPCR 4.27 0 0 1 100% 0 SQRHHRZDUXEKBV-UHFFFAOYSA-N Cl.Clc1cc(Nc2ncnc3ccc(cc23)-c2ccc(CN3CCS(=O)CC3)o2)ccc1OCc1ccccc1 57403319 1 NB2016_GPCR -0.05 0 0 1 100% 0 GOVDXHHUHYOZTJ-UHFFFAOYSA-N Cl.CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(c4)C(F)(F)F)cc3)c2c1 57391093 1 NB2016_GPCR 2.19 0 0 1 100% 0 JGUKCUUOQNQOBB-UHFFFAOYSA-N CS(=O)(=O)CCN(CC#N)Cc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 9873849 1 NB2016_GPCR -3.31 0 0 1 100% 0 OLQUANHFOAQEPI-UHFFFAOYSA-N Cl.Fc1cccc(COc2ccc(Nc3ncnc4ccc(cc34)-c3ccc(CNCCS(=O)(=O)c4ccccc4)o3)cc2Cl)c1 57391095 1 NB2016_GPCR 2.99 0 0 1 100% 0 RDHBGCDZTMPHGL-UHFFFAOYSA-N Cl.COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC 21701565 1 NB2016_GPCR 36.9 0 0 1 100% 0 LDTAHRLHGHFHKP-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(s3)C#N)c2cc1OC 11626927 1 NB2016_GPCR 17.11 0 0 1 100% 0 CKYDKNBLVBVPCS-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)N(C)C)c2cc1OC 25263116 1 NB2016_GPCR 1.55 0 0 1 100% 0 WJXHPWZUPIMHJP-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCCc4ccccc4)c(s3)C(N)=O)c2cc1OC 25263099 1 NB2016_GPCR 2.56 0 0 1 100% 0 QRODFHXJGMZHTM-UHFFFAOYSA-N COC(=O)c1sc(cc1OCc1ccccc1C(F)(F)F)-n1cnc2cc(OC)c(OC)cc12 25263110 1 NB2016_GPCR 3.16 0 0 1 100% 0 LOKKVFGDJAVMLU-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2ccc(cc12)C(F)(F)F 25263088 1 NB2016_GPCR 0.48 0 0 1 100% 0 UKFXNDDYHAHTEM-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4cccs4)c(s3)C(N)=O)c2cc1OC 25263103 1 NB2016_GPCR -2.46 0 0 1 100% 0 DSRCAFSFCNIHTE-UHFFFAOYSA-N COc1cccc(COc2cc(sc2C(N)=O)-n2cnc3ccccc23)c1 25263078 1 NB2016_GPCR 1.33 0 0 1 100% 0 BXJGJFDHPWFFFF-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2cc(ccc12)C(F)(F)F 25263087 1 NB2016_GPCR 1.65 0 0 1 100% 0 JFNQBWFEGWHHDQ-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(C)=O)c2cc1OC 25263114 1 NB2016_GPCR 3.47 0 0 1 100% 0 ZBDRKUGDFBDQJP-UHFFFAOYSA-N CNC(=O)c1sc(cc1OCc1ccccc1C(F)(F)F)-n1cnc2cc(OC)c(OC)cc12 25263115 1 NB2016_GPCR 5.78 0 0 1 100% 0 BWZJWBWWGBNPLH-UHFFFAOYSA-N NC(=O)c1sc(cc1OCc1ccccc1Br)-n1cnc2ccccc12 25263083 1 NB2016_GPCR 3.37 0 0 1 100% 0 CVLJBLIMHPEZJC-GFCCVEGCSA-N COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(s3)C(N)=O)c2c1 25263119 1 NB2016_GPCR 1.77 0 0 1 100% 0 JVAPIYLPNKDKAQ-KGLIPLIRSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC[C@@H](O)CO)cc12)c1ccccc1Cl 25263120 1 NB2016_GPCR -0.4 0 0 1 100% 0 WRWFZZDBIJLBIJ-UHFFFAOYSA-N COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 25263092 1 NB2016_GPCR 3.38 0 0 1 100% 0 UHCHLTQBLNUYRT-GFCCVEGCSA-N COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 11957417 1 NB2016_GPCR 7.03 0 0 1 100% 0 OPJOIUDMJCRLNO-QGZVFWFLSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F 25263123 1 NB2016_GPCR 0.52 0 0 1 100% 0 FCJBLTLQBCHRIE-QGZVFWFLSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OCC3CCN(C)CC3)cc12)c1ccccc1Cl 25263124 1 NB2016_GPCR 3.86 0 0 1 100% 0 GILNGUYOGYOZMP-MRXNPFEDSA-N C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(OC3CCN(C)CC3)cc12)c1ccccc1Cl 16051023 1 NB2016_GPCR -1.28 0 0 1 100% 0 JSKUWFIZUALZLX-UHFFFAOYSA-N s1c(n2c3c(nc2)cc(OC)c(OC)c3)cc(OCc2c(C(F)(F)F)cccc2)c1C(=O)N 9826308 1 NB2016_GPCR 1.61 0 0 1 100% 0 UHCHLTQBLNUYRT-LBPRGKRZSA-N COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2cc1OC 25263117 1 NB2016_GPCR 4.23 0 0 1 100% 0 YWNUJKWNTHEOIR-GFCCVEGCSA-N COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(N)=O)c2c1 25263118 1 NB2016_GPCR -1.28 0 0 1 100% 0 ANWALZPQHPAZFO-UHFFFAOYSA-N Fc1ccc(cc1)-c1ncn(CCCN2CCOCC2)c1-c1ccncc1 9885504 1 NB2016_GPCR -0.14 0 0 1 100% 0 DXABEOGYKCNCRM-UHFFFAOYSA-N Cl.Fc1ccc(cc1)-c1nc2SCCn2c1-c1ccncc1 57403320 1 NB2016_GPCR -2.49 0 0 1 100% 0 GLHFDXWSDZWRNN-UHFFFAOYSA-N Fc1ccc(cc1)-c1c(nc2SCCn12)-c1ccncc1 453216 1 NB2016_GPCR -2.17 0 0 1 100% 0 QTHDVKCBIJCECK-UHFFFAOYSA-N Cl.NCc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(Cl)c(O)c1 57399803 1 NB2016_GPCR 9.77 0 0 1 100% 0 IBPFBGKKYDZPON-UHFFFAOYSA-N Cl.Oc1cccc(c1)-c1nc([nH]c1-c1ccncc1)-c1ccccc1 57399804 1 NB2016_GPCR 9.99 0 0 1 100% 0 VMRIQAPFNJVYQI-UHFFFAOYSA-N CC(C)c1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 11717091 1 NB2016_GPCR 2.78 0 0 1 100% 0 HZJPBOLTWHOKEL-UHFFFAOYSA-N Fc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 9858084 1 NB2016_GPCR 0.96 0 0 1 100% 0 HYDHOIPUKQMAHM-UHFFFAOYSA-N C(Cn1ccnc1)Oc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 10294883 1 NB2016_GPCR -0.88 0 0 1 100% 0 UNNVAVXBYOPNHR-UHFFFAOYSA-N COc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 9901964 1 NB2016_GPCR 2.68 0 0 1 100% 0 UJVHDGDGHUBCNG-UHFFFAOYSA-N C(CN1CCOCC1)Oc1ccc(cc1)-c1cc(ccn1)-c1c[nH]nc1-c1ccccn1 11604319 1 NB2016_GPCR 0.63 0 0 1 100% 0 GVSGFNAEUPRUIM-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2)S(C)=O)n1C)-c1ccncc1 44433171 1 NB2016_GPCR 6.99 0 0 1 100% 0 ZDSNJSQTPLXCSG-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2C)S(C)(=O)=O)n1C)-c1ccncc1 44433173 1 NB2016_GPCR 14.22 0 0 1 100% 0 BARYYLFEOIUPEY-UHFFFAOYSA-N COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2C)S(C)=O)n1C)-c1ccncc1 24180608 1 NB2016_GPCR 22.51 0 0 1 100% 0 AVKVYZAPGSRUOD-UHFFFAOYSA-N Cl.ON=C1CCc2cc(ccc12)-c1nc([nH]c1-c1ccncc1)C1CCNCC1 136026030 1 NB2016_GPCR 1.02 0 0 1 100% 0 UUHBCVPHICUOOF-HIKCQHJYSA-N O.Cl.CN(C)CCOc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2c(CC\C2=N/O)c1)-c1ccncc1 136126597 1 NB2016_GPCR 2.33 0 0 1 100% 0 FFOSNUOJQDXQME-UHFFFAOYSA-N Cl.CN(C)CCOc1ccc(cc1)-c1cc(c(o1)-c1ccncc1)-c1ccc2C(CCc2c1)=NO 136207967 1 NB2016_GPCR 1.37 0 0 1 100% 0 QNTVJRSWYJREKJ-UHFFFAOYSA-N CCn1cc(c(n1)-c1cccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c1)-c1ccnc2[nH]ccc12 44587530 1 NB2016_GPCR 3.47 0 0 1 100% 0 BUAIGJRXIAKFCN-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1 9857146 1 NB2016_GPCR 4.73 0 0 1 100% 0 XSJMSGALWUODPK-UHFFFAOYSA-N COc1cc(Nc2nccc(n2)-c2cnn3ncccc23)cc(OC)c1 11163861 1 NB2016_GPCR 25.58 0 0 1 100% 0 IXSZNCPQZGGHKB-UHFFFAOYSA-N COc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(OC(F)(F)F)c2)n1 6539385 1 NB2016_GPCR 4.73 0 0 1 100% 0 WIIIHAKKVLVGJX-UHFFFAOYSA-N C1COc2cc(Nc3nccc(n3)-c3cnn4ncccc34)ccc2O1 6539369 1 NB2016_GPCR 12.46 0 0 1 100% 0 FXUBIYKZSFWJQZ-UHFFFAOYSA-N CCOc1ccc2c(cnn2n1)-c1ccnc(Nc2cc(OC)cc(c2)C(F)(F)F)n1 6539390 1 NB2016_GPCR 1.74 0 0 1 100% 0 GBNWWXHUOVAUHT-UHFFFAOYSA-N COc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1 6539361 1 NB2016_GPCR 16.06 0 0 1 100% 0 WZYFWJBVNQRGCX-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2nccc(n2)-c2cnn3nc(ccc23)-c2ccccc2)c1 6539397 1 NB2016_GPCR 0.74 0 0 1 100% 0 WNKSRDBBYKDORB-UHFFFAOYSA-N CCOc1ccc2c(cnn2n1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539382 1 NB2016_GPCR 2.81 0 0 1 100% 0 ZOTNSCLLJKXGSD-UHFFFAOYSA-N CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1C(F)(F)F 10173796 1 NB2016_GPCR 26.79 0 0 1 100% 0 ZRWNCIWVANTRGL-UHFFFAOYSA-N C(CNc1nccc(n1)-c1cnn2ncccc12)CN1CCOCC1 10193482 1 NB2016_GPCR 1.07 0 0 1 100% 0 CWRTWFWDDAJOMG-UHFFFAOYSA-N N#Cc1cccc(Nc2nccc(n2)-c2cnn3ncccc23)c1 10308522 1 NB2016_GPCR 22.48 0 0 1 100% 0 RLKIXFRFDGFKOP-UHFFFAOYSA-N C1CC1Nc1nccc(n1)-c1cnn2nc(ccc12)N1CCOCC1 10193464 1 NB2016_GPCR 1.96 0 0 1 100% 0 UODXTGBFBIFREQ-UHFFFAOYSA-N CC(C)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1 6539364 1 NB2016_GPCR 2.76 0 0 1 100% 0 NEWXQDRWGLAOAY-UHFFFAOYSA-N Clc1ccc(CNc2nccc(n2)-c2cnn3ncccc23)cc1 10125875 1 NB2016_GPCR 0.64 0 0 1 100% 0 RPRZAINAFJBVOV-UHFFFAOYSA-N CCc1nn2ncccc2c1-c1ccnc(NC2CC2)n1 10171618 1 NB2016_GPCR 3.43 0 0 1 100% 0 JOSDAWJORYYQIX-UHFFFAOYSA-N FC(F)(F)CNc1nccc(n1)-c1cnn2ncccc12 10286242 1 NB2016_GPCR 1.93 0 0 1 100% 0 DQKZVZRKPRQVEU-UHFFFAOYSA-N CCN(CC)Cc1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1 10215776 1 NB2016_GPCR 8.4 0 0 1 100% 0 CKZWKYHFXVABMB-UHFFFAOYSA-N Cl.COc1ccc(Nc2ncc(o2)-c2ccccc2)cc1OC 11244488 1 NB2016_GPCR 6.24 0 0 1 100% 0 UMRCHWHZJBYWLH-UHFFFAOYSA-N Cl.N#Cc1cccc(Nc2ncc(o2)-c2ccccc2)c1 11392350 1 NB2016_GPCR 0.44 0 0 1 100% 0 DRASRMDSEMMJAH-UHFFFAOYSA-N Cl.N(c1ncc(o1)-c1ccccc1)c1ccc(Oc2ccccc2)cc1 57400544 1 NB2016_GPCR 0.76 0 0 1 100% 0 DOKIBWCVABZHOH-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(c2)-c2ccccc2F)c1 5329875 1 NB2016_GPCR 8.8 0 0 1 100% 0 QCQOWGLVUUYDQD-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(c2)C(C)=O)c1 5329868 1 NB2016_GPCR 6.82 0 0 1 100% 0 OKFOIEMZTIOWQH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2ncc(o2)-c2ccccc2)cc1 5329850 1 NB2016_GPCR 1.72 0 0 1 100% 0 GOGIUMBXFRNDRK-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(OC)c2)c1 5329860 1 NB2016_GPCR 11.91 0 0 1 100% 0 IXAUVBHKVRFJHO-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccccc2)c1 5329855 1 NB2016_GPCR 7.93 0 0 1 100% 0 QAAZSECJUMWUTP-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2ccccc2Cl)c1 5329857 1 NB2016_GPCR 1.22 0 0 1 100% 0 XLGKHWGSIZWZNN-UHFFFAOYSA-N Cc1cccc(Nc2ncc(o2)-c2ccccc2)c1 5329849 1 NB2016_GPCR 3.6 0 0 1 100% 0 HFICAVMUTYFODG-UHFFFAOYSA-N N(c1ncc(o1)-c1ccccc1)c1ccccc1 5329404 1 NB2016_GPCR 5.49 0 0 1 100% 0 IHXLWHUWFVFLCY-UHFFFAOYSA-N Cl.COc1ccccc1Nc1ncc(o1)-c1ccccc1 11231939 1 NB2016_GPCR 5.33 0 0 1 100% 0 VKLQCYYJIRWXHJ-UHFFFAOYSA-N CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(o2)-c2cccc(F)c2)c1 5329861 1 NB2016_GPCR 31.74 0 0 1 100% 0 CKYLEUNHWFIYOR-UHFFFAOYSA-N COc1cc(Nc2ncc(o2)-c2ccccc2)cc(OC)c1OC 5329854 1 NB2016_GPCR 3.25 0 0 1 100% 0 RKNRDRPDYXCRPG-UHFFFAOYSA-N COc1cc(Nc2ncc(o2)-c2ccccc2)cc(OC)c1 5329853 1 NB2016_GPCR 4.64 0 0 1 100% 0 ASFADYMEYHSSND-UHFFFAOYSA-N COc1cc(C=NNc2ncnc3n(Cc4ccccc4)ncc23)ccc1O 136091540 1 NB2016_GPCR 7.15 0 0 1 100% 0 ZHJIZOYQFUOCHV-FBCYGCLPSA-N COc1cc(ccc1O)\C=N\Nc1ncnc2n(ncc12)C(C)C 135778714 1 NB2016_GPCR 21.38 0 0 1 100% 0 FYLWAIJQFCKHDH-AUEPDCJTSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3cccc(F)c3)ncnc12 9604922 1 NB2016_GPCR 0.63 0 0 1 100% 0 RAOQCDVBADRLDK-AUEPDCJTSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(F)cc3)ncnc12 9604943 1 NB2016_GPCR 3.45 0 0 1 100% 0 HRLCKXAUZJCJAZ-FZSIALSZSA-N COc1cc(\C=N\Nc2ncnc3[nH]ncc23)ccc1O 135778713 1 NB2016_GPCR 20.95 0 0 1 100% 0 PMDIOXBUJXUENT-KVQMOARXSA-N Cl.COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)C(=O)NCCN(C)C)ncnc12 57396353 1 NB2016_GPCR 30.46 0 0 1 100% 0 WKJFLAJZSWRICW-FOKLQQMPSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)S(C)(=O)=O)ncnc12 9604948 1 NB2016_GPCR 6.93 0 0 1 100% 0 AKHRMFAGIBQWDR-UHFFFAOYSA-N COc1cc(C=NNc2ncnc3n(ncc23)-c2ccccc2)ccc1O 3805075 1 NB2016_GPCR 9.64 0 0 1 100% 0 UUZWUKJJOLIQMT-BRJLIKDPSA-N CCCNc1cccc(c1)-n1ncc2c(N\N=C\c3ccncc3)ncnc12 9604926 1 NB2016_GPCR 5.77 0 0 1 100% 0 MMXTYLZRZDGJDX-ZMOGYAJESA-N COc1cccc(c1)-n1nc(C)c2c(N\N=C(/C)c3ccncc3)ncnc12 9604970 1 NB2016_GPCR 1.01 0 0 1 100% 0 QRNLICFNSFQHBO-FOKLQQMPSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(C)cc3)ncnc12 9604958 1 NB2016_GPCR 3.21 0 0 1 100% 0 AWYYOUZTURFIFO-FOKLQQMPSA-N COc1cccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc(OC)c2)c1 9604940 1 NB2016_GPCR 1.2 0 0 1 100% 0 PVIMTNAWPMEBAK-LSHDLFTRSA-N COc1cccc(c1)-n1ncc2c(N\N=C\c3ccncc3)ncnc12 9604911 1 NB2016_GPCR 13.66 0 0 1 100% 0 YMOZGQKWFWKZJV-YSURURNPSA-N COc1cccc(c1)-c1c[nH]c2c(N\N=C\c3ccncc3)ncnc12 9604912 1 NB2016_GPCR 13.46 0 0 1 100% 0 VARGUUBRJVQGHK-AUEPDCJTSA-N COc1cccc(c1)-n1cnc2c(N\N=C\c3ccncc3)ncnc12 9604915 1 NB2016_GPCR 0.65 0 0 1 100% 0 UKKOZAHWQFYYRW-UHFFFAOYSA-N CCCN1CCC(CC1)c1ccc(Nc2nc(Nc3cc(F)ccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1 25218601 1 NB2016_GPCR 2.91 0 0 1 100% 0 SAWLOYCVNOMZOQ-OAQYLSRUSA-N COc1cc(ccc1Nc1nc(Nc2ccc(F)cc2C(=O)NC[C@@H](O)CO)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 25218621 1 NB2016_GPCR -3.91 0 0 1 100% 0 LZOWLPPKVLNYEG-UHFFFAOYSA-N CCCN1CCCC(C1)c1ccc(Nc2nc(Nc3cc(F)ccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1 25218600 1 NB2016_GPCR 4.67 0 0 1 100% 0 IBROMPXLFSIBRF-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 25218614 1 NB2016_GPCR 1.31 0 0 1 100% 0 MCHOTIIDAJHLED-UHFFFAOYSA-N CCCN1CCC=C(C1)c1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(C)c1 25218593 1 NB2016_GPCR 3.5 0 0 1 100% 0 IKWHWJFNGWUVIJ-UHFFFAOYSA-N COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 25211574 1 NB2016_GPCR 1.31 0 0 1 100% 0 ZUXJDKZUOTZPMQ-UHFFFAOYSA-N COc1cc(C)c(cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1)N(C)C(=O)CN(C)C 25218573 1 NB2016_GPCR -3.91 0 0 1 100% 0 GGQTUXCKDZGJDL-UHFFFAOYSA-N CCCN1CCC(CC1)Oc1cc(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)c(OC)cc1Cl 25218571 1 NB2016_GPCR 0.69 0 0 1 100% 0 NYPPEWQPHYILTM-UHFFFAOYSA-N COc1cc2CCN(C(=O)CN3CCN(CC3)C(C)C)c2cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1 25218584 1 NB2016_GPCR 2.98 0 0 1 100% 0 PEPOAPKYASCEKL-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 44581765 1 NB2016_GPCR 0.88 0 0 1 100% 0 YNSCKPCDFIDINW-UHFFFAOYSA-N COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(CCC2(C)C)C(=O)CN(C)C 25210972 1 NB2016_GPCR 2.72 0 0 1 100% 0 CMBHUJIHAZQWHO-UHFFFAOYSA-N COc1cc(ccc1Nc1nc(Nc2cccc(F)c2C(O)=O)c2cc[nH]c2n1)N1CCN(CC1)C(C)C 44581245 1 NB2016_GPCR 2.84 0 0 1 100% 0 OBMZKUNRGPCSLT-UHFFFAOYSA-N CNC(=O)c1ncccc1Nc1nc(Nc2cc3N(CCCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12 53239988 1 NB2016_GPCR 2.22 0 0 1 100% 0 MUCIWJFQZDAZJT-UHFFFAOYSA-N COc1cc2CCN(C(=O)CN(C)C)c2cc1Nc1nc(N2CCc3ccccc23)c2cc[nH]c2n1 44581222 1 NB2016_GPCR 0.73 0 0 1 100% 0 KKPGTCOUMOPLRX-UHFFFAOYSA-N COc1cc2CCCN(C(=O)CN(C)C)c2cc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1 25210971 1 NB2016_GPCR 1.55 0 0 1 100% 0 PGONBMCLDBGMIY-UHFFFAOYSA-N Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1 10295475 1 NB2016_GPCR -2.62 0 0 1 100% 0 LOQFPSAYBYTGOA-UHFFFAOYSA-N Cc1nnc(o1)-c1cccc(c1)-c1ccc(cc1)C(=O)NCC1CC1 25093474 1 NB2016_GPCR 2.08 0 0 1 100% 0 BFVNHKDXWONWHN-UHFFFAOYSA-N COc1ccc(CNC(=O)c2ccc(cc2)-c2cc(ccc2C)-c2nnc(C)o2)cc1 10158653 1 NB2016_GPCR -0.88 0 0 1 100% 0 PMMLSQFPBFKLHH-UHFFFAOYSA-N Cc1nnc(o1)-c1ccc(C)c(c1)-c1ccc(cc1)C(=O)Nc1cccc(c1)C#N 10200651 1 NB2016_GPCR 1.73 0 0 1 100% 0 CZXAZXLPPWLLGJ-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccnc(c2)N2CCCC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44578672 1 NB2016_GPCR -2.95 0 0 1 100% 0 BOQNSWFZUHQNRG-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccnc(c2)N2CCOCC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 24856364 1 NB2016_GPCR 1.43 0 0 1 100% 0 RPNGVORGBYYVHT-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CCC1 44578255 1 NB2016_GPCR 3.17 0 0 1 100% 0 GTPHSWNKNONVOX-UHFFFAOYSA-N O=C(NCC1CC1)c1ccc(cc1)-c1cccc(c1)C(=O)NC1CC1 44578563 1 NB2016_GPCR 1.03 0 0 1 100% 0 XWMDWGDDWKLDEH-UHFFFAOYSA-N Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44578425 1 NB2016_GPCR 3.43 0 0 1 100% 0 OALMGWWMKRZIDJ-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc(cc1)C(=O)NCC1CC1)C(=O)NC1CCCCC1 44578253 1 NB2016_GPCR 0.58 0 0 1 100% 0 HWUIKJWOZNTZQM-UHFFFAOYSA-N CC(C)NC(=O)c1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 44578254 1 NB2016_GPCR -2.91 0 0 1 100% 0 HNOVOESCCUJDRT-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(cc1)C(=O)NCC1CC1 44593640 1 NB2016_GPCR 0.82 0 0 1 100% 0 LOMWKXCERLJDPO-UHFFFAOYSA-N CCC(=O)Nc1ccc(C)c(c1)-c1ccc(cc1)C(=O)NCC1CC1 44578401 1 NB2016_GPCR 1.51 0 0 1 100% 0 HZKJOEBOIMSMJP-UHFFFAOYSA-N Cc1ccc(cc1-c1ccc2[nH]ncc2c1)C(=O)NC1CC1 10469531 1 NB2016_GPCR -0.31 0 0 1 100% 0 LUZCFTLMLBCTTK-BJILWQEISA-N Cl.Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1 57400542 1 NB2016_GPCR 46.2 0 0 1 100% 0 TZPMELZXMICXNO-VOTSOKGWSA-N Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)C(=O)OC(C)(C)C 44418545 1 NB2016_GPCR 70.42 1 1 0 100% 1 WJVCASAEBZAPDS-ONEGZZNKSA-N Cc1cc(O)cc(C)c1\C=C\c1cncc(c1)C(N)=O 44418540 1 NB2016_GPCR 46.15 0 0 1 100% 0 OEEUGRMNVFZVEG-SNAWJCMRSA-N COC(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 44418532 1 NB2016_GPCR 38.66 0 0 1 100% 0 NLOKJGFIQFVGNZ-MDZDMXLPSA-N CCc1cccc(CC)c1\C=C\c1cncc(c1)C(=O)NC 44418546 1 NB2016_GPCR 1.84 0 0 1 100% 0 IDHOIXYTISLBFT-BQYQJAHWSA-N CNC(=O)c1cncc(\C=C\c2ccccc2C)c1 44418555 1 NB2016_GPCR 9.19 0 0 1 100% 0 GHHDPZAABUUQIX-AATRIKPKSA-N CNC(=O)Oc1cc(C)c(\C=C\c2cncc(c2)C(=O)NC)c(C)c1 44418572 1 NB2016_GPCR 49.69 0 0 1 100% 0 LPZDPCXVCBSYEC-AATRIKPKSA-N CN(C)C(=O)c1cncc(\C=C\c2c(C)cc(O)cc2C)c1 44418533 1 NB2016_GPCR 7.53 0 0 1 100% 0 HVTWLTGGYKBXHX-VOTSOKGWSA-N CNC(=O)c1cncc(\C=C\c2ccccc2Cl)c1 44418556 1 NB2016_GPCR 4.63 0 0 1 100% 0 VCTNTQPZRCNWJA-BQYQJAHWSA-N CNC(=O)c1cncc(\C=C\c2c(C)cccc2C)c1 44418539 1 NB2016_GPCR 45.71 0 0 1 100% 0 OXUXFBQTNQPGCQ-IPZCTEOASA-N Cl.Cc1cc(cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1)-c1ccco1 57398867 1 NB2016_GPCR 2.02 0 0 1 100% 0 DMGXXSZZNPKCTM-AATRIKPKSA-N CNC(=O)c1cncc(\C=C\c2c(Cl)cccc2Cl)c1 44418547 1 NB2016_GPCR 74.1 1 1 0 100% 1 RGNYFCKORHOKTQ-UHDJGPCESA-N Cl.Cc1cc(cc(C)c1\C=C\c1cncc(c1)-c1nn[nH]n1)-c1ccccn1 57398866 1 NB2016_GPCR 4.98 0 0 1 100% 0 YEIAMNOHYKXSFB-FPOVZHCZSA-N CN(C)C(=O)O[C@@H]1CN[C@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 25263274 1 NB2016_GPCR 3.64 0 0 1 100% 0 PEPUZAMPTKKJFX-UHFFFAOYSA-N Cl.Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccc[nH]3)cc2Cl)c1 57401575 1 NB2016_GPCR -2.14 0 0 1 100% 0 YEIAMNOHYKXSFB-TZIWHRDSSA-N CN(C)C(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 11273032 1 NB2016_GPCR 3.92 0 0 1 100% 0 IYINYGZMZPUBOK-TZIWHRDSSA-N CCNC(=O)O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 11307581 1 NB2016_GPCR 4.36 0 0 1 100% 0 NXPQOKLTKBGJEH-UHFFFAOYSA-N CS(=O)(=O)CCNCc1cc(cs1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 44571414 1 NB2016_GPCR 2.96 0 0 1 100% 0 PBIJKZCHYCDPPC-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3cccs3)cc2Cl)c1 44571453 1 NB2016_GPCR 1.29 0 0 1 100% 0 ZXVPQQUYVOHTBO-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncnc4sc(cc34)-c3ccco3)cc2Cl)c1 44571435 1 NB2016_GPCR 2.19 0 0 1 100% 0 SMQZLZAGBDDASN-ZHEQYFEDSA-N OC(=O)C(F)(F)F.Fc1ccc(F)c(Cn2ccc3cc(Nc4ncnc5cc(sc45)C#C[C@@H]4C[C@H](CN4)OC(=O)N4CCOCC4)ccc23)c1 56604049 1 NB2016_GPCR 3.04 0 0 1 100% 0 NKOJMDRKLJSOJR-FYYLOGMGSA-N Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)C#C[C@@H]3C[C@H](CN3)OC(=O)N3CCOCC3)cc2Cl)c1 11284937 1 NB2016_GPCR 1.52 0 0 1 100% 0 LGOFDYJCRIMGHI-ZHEQYFEDSA-N Cl.O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2s1)N1CCOCC1 57391097 1 NB2016_GPCR 0.96 0 0 1 100% 0 RRZNKYJMPHVLDI-JIMLSGQQSA-N OC(=O)C(F)(F)F.O=C(O[C@H]1CN[C@@H](C1)C#Cc1cc2ncnc(Nc3ccc(Cc4ccccc4)cc3)c2s1)N1CCOCC1 56603973 1 NB2016_GPCR 1.41 0 0 1 100% 0 FIFYQOXBCARPBQ-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)c3)ccc2[nH]1 57399798 1 NB2016_GPCR 2.71 0 0 1 100% 0 OEYVBXJCSSKWJW-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1 57396352 1 NB2016_GPCR 0.42 0 0 1 100% 0 HKPBZPKKYDOKSE-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1 57396351 1 NB2016_GPCR 26 0 0 1 100% 0 BBGZUGGIEIYPCN-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1 57398147 1 NB2016_GPCR 3.46 0 0 1 100% 0 QMTGTQNHZXEXLD-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2s1 57401572 1 NB2016_GPCR 72.98 1 1 0 100% 1 LMWATHMMGRFQHI-UHFFFAOYSA-N Cl.Fc1ccc(cc1NC(=O)Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccccc4)nc3c2)cc1)C(F)(F)F 57403317 1 NB2016_GPCR 27.48 0 0 1 100% 0 ZTYWWSYUDYNRMS-UHFFFAOYSA-N Cl.CN1CCN(CCCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4)cc3[nH]2)CC1 57391092 1 NB2016_GPCR 16.37 0 0 1 100% 0 GQMGDJGIMHECBU-UHFFFAOYSA-N Cl.Fc1ccc(cc1NC(=O)Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)C(F)(F)F 57396350 1 NB2016_GPCR 63.8 1 1 0 100% 1 LIRNSPSAYSNIME-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(c4)C(O)=O)cc3)ccc2[nH]1 57399799 1 NB2016_GPCR -4.05 0 0 1 100% 0 IDBPJJQGJZOVMW-UHFFFAOYSA-N CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1 10160775 1 NB2016_GPCR 27.48 0 0 1 100% 0 LCFRJLLZJJURNJ-UHFFFAOYSA-N OS(O)(=O)=O.COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cc3)cc2[nH]1 56604030 1 NB2016_GPCR 57.18 1 1 0 100% 1 GCMIPJOZVCEMOU-UHFFFAOYSA-N Cl.COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1 57394599 1 NB2016_GPCR 14.36 0 0 1 100% 0 WFOPNLUSQIIBIX-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc(Cl)c(c2)C(F)(F)F)n1 6539413 1 NB2016_GPCR -0.34 0 0 1 100% 0 OIPORLPSIAFDJE-UHFFFAOYSA-N FC(F)(F)c1cccc(c1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539422 1 NB2016_GPCR 21.3 0 0 1 100% 0 VCIUEFSUNSUNPA-UHFFFAOYSA-N Fc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539409 1 NB2016_GPCR 64.82 1 1 0 100% 1 LKJHBVBZNPEUNP-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc(F)c(F)c2)n1 6539412 1 NB2016_GPCR 7.6 0 0 1 100% 0 KLEPBNXGYXGZGI-UHFFFAOYSA-N Fc1ccc(Nc2nccc(n2)-c2c(nn3ncccc23)-c2ccc(cc2)C(F)(F)F)cc1F 6539417 1 NB2016_GPCR 1.26 0 0 1 100% 0 KFMDNTIUGNJKPB-UHFFFAOYSA-N Clc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccccc2)n1 6539424 1 NB2016_GPCR 37.2 0 0 1 100% 0 QKEWQKWUSAUMEH-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccc(F)cc1)-c1ccnc(Nc2ccccc2)n1 6539440 1 NB2016_GPCR 56.88 1 1 0 100% 1 MQWZYEDJGHLFFI-UHFFFAOYSA-N FC(F)(F)c1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539418 1 NB2016_GPCR 10.25 0 0 1 100% 0 JLEUOCWABWBHQW-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccc(cc1)C(F)(F)F)-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539439 1 NB2016_GPCR 1.46 0 0 1 100% 0 PHMQSKGFSDGFMK-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1 6539414 1 NB2016_GPCR 15.59 0 0 1 100% 0 BWBYKJFTJZIURF-UHFFFAOYSA-N COc1ccc(cc1)-c1nn2ncccc2c1-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539411 1 NB2016_GPCR 5.01 0 0 1 100% 0 YYNPIMSTDPEJPS-UHFFFAOYSA-N Cc1ccc2c(c(nn2n1)-c1ccccc1)-c1ccnc(Nc2cccc(c2)C(F)(F)F)n1 6539430 1 NB2016_GPCR 46.4 0 0 1 100% 0 MUZOXFIYPZZDCU-UHFFFAOYSA-N Cl.CN(C)CCNC(=O)Nc1ccc(cc1)N(C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 57403316 1 NB2016_GPCR 3.65 0 0 1 100% 0 NOIDWOQNGSHXOA-UHFFFAOYSA-N Cl.CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 57391091 1 NB2016_GPCR 3.53 0 0 1 100% 0 NXPQZPWXVHIWGN-UHFFFAOYSA-N CN(c1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 5329831 1 NB2016_GPCR 8.72 0 0 1 100% 0 LACXBAFCYJYVNY-UHFFFAOYSA-N Cl.CN(c1ccc(NC(=O)Nc2cccc(c2)C(=O)N2CCN(C)CC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 - 1 NB2016_GPCR 11.01 0 0 1 100% 0 SNRUTMWCDZHKKM-UHFFFAOYSA-N CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 5329829 1 NB2016_GPCR 30.67 0 0 1 100% 0 QZFLQLMWGKMMGY-UHFFFAOYSA-N Cl.Cc1ccc(Nc2ccnc(Nc3cccc(c3)C(N)=O)n2)cc1O 57392873 1 NB2016_GPCR 29.06 0 0 1 100% 0 NQHLFCVNEBJHOT-UHFFFAOYSA-N NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 24896610 1 NB2016_GPCR 72.09 1 1 0 100% 1 JSNDMDCDIXZZDC-UHFFFAOYSA-N Cl.NC(=O)c1cccc(Nc2nccc(Nc3cccc(F)c3)n2)c1 57398149 1 NB2016_GPCR 5.23 0 0 1 100% 0 DQBBVXOEACBXDP-UHFFFAOYSA-N Cl.CN(c1ccc2c(C)nn(C)c2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 24949545 1 NB2016_GPCR 39.56 0 0 1 100% 0 DOYSAAFZVDAQAN-UHFFFAOYSA-N Cl.CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1 57398144 1 NB2016_GPCR 10.26 0 0 1 100% 0 SQQAPOSROFWHIB-UHFFFAOYSA-N COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC 9822610 1 NB2016_GPCR 54.84 1 1 0 100% 1 AZCBRJLSKDKJBS-UHFFFAOYSA-N Cl.CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(n2)N(C)c2ccc3c(C)n[nH]c3c2)c1 57395310 1 NB2016_GPCR 65.75 1 1 0 100% 1 LGTURXDQKJRHSF-UHFFFAOYSA-N COc1ccc2[nH]c3c4[nH]c5ccc(OC)cc5c4c4C(=O)NC(=O)c4c3c2c1 5482344 1 NB2016_GPCR 4.21 0 0 1 100% 0 YYGKSMKAYKZSBC-UHFFFAOYSA-N Oc1ccc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)cc1Cl 6539478 1 NB2016_GPCR -0.03 0 0 1 100% 0 ONVZFCHLOZUXRP-UHFFFAOYSA-N OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)ccc1Cl 448008 1 NB2016_GPCR 0.05 0 0 1 100% 0 ACQZMAJVOPRMQJ-UHFFFAOYSA-N O=C1NC(=O)C(=C1Nc1ccccc1)c1ccccc1 6539451 1 NB2016_GPCR 3.24 0 0 1 100% 0 LSXUOGJVNXPHBN-UHFFFAOYSA-N Clc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O 6539521 1 NB2016_GPCR 1.54 0 0 1 100% 0 OXYHNOHLBLUYKQ-UHFFFAOYSA-N COc1ccc(cc1)C1=C(N2CCc3ccccc23)C(=O)NC1=O 6539522 1 NB2016_GPCR 4.2 0 0 1 100% 0 ACBZAFIQJQQSBY-UHFFFAOYSA-N OC(=O)c1cc(NC2=C(C(=O)NC2=O)c2ccc(Cl)cc2)ccc1Cl 6539502 1 NB2016_GPCR -1.57 0 0 1 100% 0 LLELAEGDEATZFN-UHFFFAOYSA-N Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c2ccccc2Cl)cc1Cl 6539482 1 NB2016_GPCR 0.98 0 0 1 100% 0 RSOMSYHDLLNJGQ-UHFFFAOYSA-N Oc1cccc(NC2=C(C(=O)NC2=O)c2ccccc2Cl)c1 6539466 1 NB2016_GPCR 3.19 0 0 1 100% 0 XCYIIVRZXLZJER-UHFFFAOYSA-N COc1ccccc1C1=C(Nc2ccccc2)C(=O)NC1=O 6539453 1 NB2016_GPCR 2.07 0 0 1 100% 0 QOJSERWVVHZZPL-UHFFFAOYSA-N Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c2cccc(c2)N(=O)=O)cc1Cl 6539487 1 NB2016_GPCR 1.7 0 0 1 100% 0 NITFTDTXTHHURN-UHFFFAOYSA-N Cc1ccc(cc1)-c1cc2c(NC(=O)C3CC3)ncnc2o1 6539751 1 NB2016_GPCR 12.87 0 0 1 100% 0 QGHMHWPBFHABJY-UHFFFAOYSA-N COc1ccc(cc1)-c1coc2ncnc(N)c12 5329801 1 NB2016_GPCR 3.43 0 0 1 100% 0 DIJLFIHLUYAZCI-UHFFFAOYSA-N COc1ccc(cc1)-c1cc2c(N)ncnc2o1 5329802 1 NB2016_GPCR 0.16 0 0 1 100% 0 PILHXMMEJPSZLL-UHFFFAOYSA-N Nc1ncc(-c2cccc(c2)S(N)(=O)=O)c2scc(-c3ccc(F)c(Cl)c3)c12 11281930 1 NB2016_GPCR 87.09 1 1 0 100% 1 VLTNUYNTYZRWQD-UHFFFAOYSA-N Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)cc3)c12 23646936 1 NB2016_GPCR 41.38 0 0 1 100% 0 QBXPWMMWFOWEJN-UHFFFAOYSA-N Cl.COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1 57391096 1 NB2016_GPCR 96.63 1 1 0 100% 1 LSVIBAPJYUUVJJ-UHFFFAOYSA-N Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)cc3)c12 23646938 1 NB2016_GPCR 84.37 1 1 0 100% 1 FUQAHBLEGDXXKS-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539599 1 NB2016_GPCR 0.5 0 0 1 100% 0 UJERGWSOAWHUAX-UHFFFAOYSA-N Fc1ccc(F)c(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539603 1 NB2016_GPCR 4.67 0 0 1 100% 0 XMBGRSAVBPRZAS-UHFFFAOYSA-N O=C(Nc1n[nH]c2cc(ccc12)-c1ccccc1)C1CC1 6539593 1 NB2016_GPCR 4.63 0 0 1 100% 0 FXJZPZMEETZHRB-UHFFFAOYSA-N Fc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539607 1 NB2016_GPCR 2.87 0 0 1 100% 0 AXXSVTAXFAAJTE-UHFFFAOYSA-N NS(=O)(=O)c1cccc(c1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539598 1 NB2016_GPCR -1.01 0 0 1 100% 0 PXDJFHKHAHQLSC-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539600 1 NB2016_GPCR 4.33 0 0 1 100% 0 ZZTJLVZEYMOZSD-UHFFFAOYSA-N NS(=O)(=O)c1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2c1 6539597 1 NB2016_GPCR 3.22 0 0 1 100% 0 CFMHJOOAJUEZAN-UHFFFAOYSA-N COc1ccc(cc1)-c1ccc2c(NC(=O)C3CC3)n[nH]c2n1 6539567 1 NB2016_GPCR -0.15 0 0 1 100% 0 BSHCILRNXWKQAL-UHFFFAOYSA-N CN1CCC(CC1)C(=O)Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12 135435015 1 NB2016_GPCR -1.46 0 0 1 100% 0 ICEJPUIRDWMBNZ-BTJKTKAUSA-N OC(=O)\C=C/C(O)=O.CN1CCC(CC1)C(=O)Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12 136068093 1 NB2016_GPCR 4.54 0 0 1 100% 0 GVYKLTFFLMMUEN-UHFFFAOYSA-N Brc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccco1 6539611 1 NB2016_GPCR 3.48 0 0 1 100% 0 VNVKSDCWJDOWNE-UHFFFAOYSA-N Oc1ccc(cc1)-c1nc2[nH]nc(NC(=O)C3CC3)c2cc1Br 135435011 1 NB2016_GPCR 28.76 0 0 1 100% 0 IZHQZRNVMNTCAO-LREBCSMRSA-N O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 56604026 1 NB2016_GPCR -2.19 0 0 1 100% 0 FJINJXZTEKDFRA-UHFFFAOYSA-N O=C(Nc1n[nH]c2nc(ccc12)-c1ccco1)C1CC1 6539592 1 NB2016_GPCR 4.02 0 0 1 100% 0 DUZCSXXJVYCEKF-UHFFFAOYSA-N Cl.NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1 57403318 1 NB2016_GPCR 1.95 0 0 1 100% 0 MANCZWLKICJSHK-UHFFFAOYSA-N Cl.C1Cc2nc(c(-c3ccc4OCOc4c3)n2C1)-c1ccccn1 57394600 1 NB2016_GPCR 1.11 0 0 1 100% 0 OXDOLEPGFYPERU-UHFFFAOYSA-N OCc1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1 9951300 1 NB2016_GPCR 4.09 0 0 1 100% 0 LBPKYPYHDKKRFS-UHFFFAOYSA-N Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1 449054 1 NB2016_GPCR 2.61 0 0 1 100% 0 JVXFJMXCRSAZFH-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1 11473228 1 NB2016_GPCR 3.57 0 0 1 100% 0 WDANXJFHYRXNLL-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1 11290221 1 NB2016_GPCR 5.58 0 0 1 100% 0 NQQBKOGAKSBCSI-UHFFFAOYSA-N Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccccn1 9922527 1 NB2016_GPCR 0.44 0 0 1 100% 0 IWKYADYEFPLAEG-UHFFFAOYSA-N CC(=O)NCc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11605761 1 NB2016_GPCR 2.91 0 0 1 100% 0 QTJJFCPBQRQZAR-UHFFFAOYSA-N Fc1cccc(COc2ccc(Nc3ncncc3C#Cc3ccccc3)cc2Cl)c1 11502866 1 NB2016_GPCR 2.18 0 0 1 100% 0 WRXRFFUVXFNKGG-UHFFFAOYSA-N Nc1nccc(n1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11640889 1 NB2016_GPCR 2.68 0 0 1 100% 0 KHQLMFFPQINCMZ-UHFFFAOYSA-N CC(=O)Nc1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11656050 1 NB2016_GPCR 2.84 0 0 1 100% 0 CNRXAYAWNNSNLT-UHFFFAOYSA-N CC(=O)Nc1cccc(n1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11627264 1 NB2016_GPCR 0.82 0 0 1 100% 0 KOOYTOMPIPMGEP-UHFFFAOYSA-N CNC(=O)c1cccc(c1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 44410704 1 NB2016_GPCR 0.31 0 0 1 100% 0 PTARQPWAPBTGAG-UHFFFAOYSA-N Nc1ccc(cc1)C#Cc1cncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 11669455 1 NB2016_GPCR 2.45 0 0 1 100% 0 ONINFKOEYCCERZ-UHFFFAOYSA-N Fc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C#N 579429 1 NB2016_GPCR 0.04 0 0 1 100% 0 WTBQHGKQMCKGNX-UHFFFAOYSA-N Fc1ccc(C(=O)Nc2sc3CCCCc3c2C#N)c2ccccc12 44431824 1 NB2016_GPCR 4.3 0 0 1 100% 0 WQGDQGAFSDMBLA-UHFFFAOYSA-N O=C(Nc1sc2CCCCc2c1C#N)c1cccc2ccccc12 766949 1 NB2016_GPCR 3.28 0 0 1 100% 0 KTBZRPANEUUZDW-UHFFFAOYSA-N O=C(Nc1sc2N(CCCc2c1C#N)C(=O)C1CC1)c1cccc2ccccc12 16664858 1 NB2016_GPCR 1.48 0 0 1 100% 0 GLZXTMBTCQJTRD-UHFFFAOYSA-N OC(=O)C(O)=O.O=C(CN1CCOCC1)Nc1sc2CCCCc2c1C#N 16236469 1 NB2016_GPCR 0.41 0 0 1 100% 0 YVYPYORTKAIUGJ-UHFFFAOYSA-N Fc1ccccc1C(=O)Nc1sc2CCCCc2c1C#N 766948 1 NB2016_GPCR 0.07 0 0 1 100% 0 INRJBVLMKPWSHK-UHFFFAOYSA-N NC(=O)c1cc(cc(-c2ccncc2)c1N)-c1ccc(F)cc1 16048303 1 NB2016_GPCR 3.21 0 0 1 100% 0 KDDJEKWJEFRYAO-UHFFFAOYSA-N NC(=O)c1cc(cc(-c2ccccc2)c1N)-c1ccncc1 16048415 1 NB2016_GPCR 36.05 0 0 1 100% 0 PGMGCWOOCLJXIF-UHFFFAOYSA-N COc1c(cc(cc1-c1ccc(cc1)S(N)(=O)=O)-c1ccc(Cl)cc1)C(N)=O 25190926 1 NB2016_GPCR 3.61 0 0 1 100% 0 QEYUQXQAUUYZDC-UHFFFAOYSA-N COc1ccc(cc1C(N)=O)-c1ccncc1 25190924 1 NB2016_GPCR 2.03 0 0 1 100% 0 UZFISAOOMRYRDS-UHFFFAOYSA-N CNC(=O)c1cc(cc(-c2ccc(cc2)S(=O)(=O)N2CCCC2)c1N)-c1ccc(F)cc1 25190921 1 NB2016_GPCR 2.03 0 0 1 100% 0 WGNQUKSMRNUEGI-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(cc1)-c1cc(cc(C(N)=O)c1N)-c1ccccc1 16048194 1 NB2016_GPCR 0.87 0 0 1 100% 0 OYNBTBJATZVIGH-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc(Cl)c2[nH]ncc2c1 11751266 1 NB2016_GPCR 0.29 0 0 1 100% 0 HEAIGWIZTYAQTC-UHFFFAOYSA-N CC1=C(C(NC(=O)N1)c1ccc(F)cc1)C(=O)Nc1ccc2[nH]ncc2c1 11233873 1 NB2016_GPCR 0.92 0 0 1 100% 0 ODLNBFNBEPOFNC-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc2ccccc2c1)C(=O)Nc1ccc2[nH]ncc2c1 11269477 1 NB2016_GPCR 3.76 0 0 1 100% 0 HKWUUOHQLQALHL-UHFFFAOYSA-N Cc1n[nH]c2ccc(NC(=O)C3=C(C)NC(=O)CC3c3ccc(cc3)C(F)(F)F)cc12 11453116 1 NB2016_GPCR 4.06 0 0 1 100% 0 RHTXWIKPNGROHZ-UHFFFAOYSA-N CC1=C(C(CC(=O)N1)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2[nH]ncc2c1 11247002 1 NB2016_GPCR 1.59 0 0 1 100% 0 VTWIDKVFGFLBGO-UHFFFAOYSA-N CC1=C(C(N=C(N1)c1ccc(nc1)C(F)(F)F)c1ccc(F)cc1)C(=O)Nc1ccc2[nH]ncc2c1 11569498 1 NB2016_GPCR 2.78 0 0 1 100% 0 CEWYEPGTYHBUBR-UHFFFAOYSA-N Cl.CN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1 57400545 1 NB2016_GPCR 1.12 0 0 1 100% 0 MBCMENLQMHIZRZ-LREBCSMRSA-N O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1 - 1 NB2016_GPCR 1.27 0 0 1 100% 0 MQRCCAOSEHKWFF-UHFFFAOYSA-N OC(=O)C(F)(F)F.O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1 57400541 1 NB2016_GPCR 0.6 0 0 1 100% 0 ATFZVKCMRYDMIW-UHFFFAOYSA-N Cl.CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F 57398861 1 NB2016_GPCR -0.12 0 0 1 100% 0 QVUJFGWIMPTAEH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2cc(n[nH]2)-c2ccc(O)c(F)c2)cc1 135435019 1 NB2016_GPCR -0.49 0 0 1 100% 0 PVLOKYREDKFWTF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2cc(n[nH]2)-c2cccc(O)c2)cc1 6539620 1 NB2016_GPCR 4.14 0 0 1 100% 0 UEIAWDHXOBFRSL-UHFFFAOYSA-N Cl.NS(=O)(=O)c1cccc(Nc2cc(n[nH]2)-c2ccc(F)cc2)c1 57393604 1 NB2016_GPCR 3.57 0 0 1 100% 0 FGUYNCHKIOFPMS-UHFFFAOYSA-N COc1cc(Nc2ncc3c(C)nc(-c4cccc(c4)C(F)(F)F)n3n2)cc(OC)c1OC 11328632 1 NB2016_GPCR 31.15 0 0 1 100% 0 UYDANWBUSABCEA-UHFFFAOYSA-N COc1cc(Nc2ncc3c(C)nc(-c4cccc(Oc5ccccc5)c4)n3n2)cc(OC)c1OC 11155941 1 NB2016_GPCR 2.97 0 0 1 100% 0 IFOFHKDVJCOAMH-UHFFFAOYSA-N Cc1nc(-c2ccccc2)n2nc(NCCCN3CCOCC3)ncc12 44589696 1 NB2016_GPCR 4.69 0 0 1 100% 0 BVHZLDLRNBQWRF-UHFFFAOYSA-N Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O 9927432 1 NB2016_GPCR 95.59 1 1 0 100% 1 OSKOUNNDHHFTQP-UHFFFAOYSA-N Cl.Cc1ccc(O)cc1Nc1ccnc2cc(ccc12)-c1ccccn1 44532204 1 NB2016_GPCR 95.12 1 1 0 100% 1 WFQYBHCSVMMJEF-UHFFFAOYSA-N NS(=O)(=O)c1cccc(c1)-c1cc2ccncc2cc1OCc1ccccc1 42618163 1 NB2016_GPCR 2.84 0 0 1 100% 0 KKMQKOWAGAPQDL-UHFFFAOYSA-N NS(=O)(=O)c1ccc(cc1)-c1cc2ccncc2cc1OCc1ccccc1 42618164 1 NB2016_GPCR 2.91 0 0 1 100% 0 ABBADGFSRBWENF-UHFFFAOYSA-N CC(C)(C)c1c(c(cc(c1)C=C(C#N)C#N)Br)O 2044 1 BC2013_Millipore 102 0 0 1 100% 0 MLKHXLFEYOOYEY-NVNXTCNLSA-N S(=O)(=O)(N)c1cc2/C(=C/c3c4c(n(c3)C)cccc4)/C(=O)Nc2cc1 6419747 1 BC2013_Millipore 57 0 0 1 100% 0 YAMAGACQNDAKFB-UHFFFAOYSA-N Cn1cnc2c1cc1c(c2)c(ncn1)Nc1cc(ccc1)Br 2427 1 BC2013_Millipore 31 1 1 0 100% 1 PMUJUSJUVIXDQC-LCYFTJDESA-N O(C(=O)c1c(c([nH]c1C)/C=C\1/c2c(NC1=O)cccc2)C)CC 6419834 1 BC2013_Millipore 117 0 0 1 100% 0 KFLWBZPSJQPRDD-ONEGZZNKSA-N O1c2c(OC1)ccc(c2)/C=C/[N+](=O)[O-] 672296 1 BC2013_Millipore 114 0 0 1 100% 0 HOGVTUZUJGHKPL-UHFFFAOYSA-N O1[C@H](n2c3ncnc4n(nc(N)c(c2)c34)C)[C@@H](O)[C@H](O)[C@@H]1CO 290486 1 BC2013_Millipore 104 0 0 1 100% 0 QFJCIRLUMZQUOT-MTKXUJSSSA-N CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC 16760631 1 BC2013_Millipore 112 0 0 1 100% 0 RFHPWPWVGFSLOP-ZROIWOOFSA-N Brc1cc2/C(=C/c3[nH]c4c(CCCC4)c3)/C(=O)Nc2cc1 5329155 1 BC2013_Millipore 118 0 0 1 100% 0 ZUDPNBZMAJGYTE-HYMQDMCPSA-N CS(=O)(=O)O.C1=CC(=CN=C1)C2=CC3=C(C=C2)NC(=O)C3=CC4=CC=CN4 16760524 1 BC2013_Millipore 96 0 0 1 100% 0 WUWDLXZGHZSWQZ-WQLSENKSSA-N O=C1Nc2c(/C/1=C/c1[nH]c(cc1C)C)cccc2 5329098 1 BC2013_Millipore 121 0 0 1 100% 0 DPANHMGWPXVBQI-UHFFFAOYSA-N O=C1c2c(c3nc4n(nc13)nnn4)cccc2 5113385 1 BC2013_Millipore 118 0 0 1 100% 0 VFBGXTUGODTSPK-BAQGIRSFSA-N s1c2c3c(NC(=O)/C/3=C\c3[nH]cnc3)ccc2nc1 6490494 1 BC2013_Millipore 79 0 0 1 100% 0 NFDQHCCABRRTFB-XJCLVHIMSA-N CC1CN(CCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C)C(=O)CN.O.Cl.Cl 16760635 1 BC2013_Millipore 109 0 0 1 100% 0 TUCIOBMMDDOEMM-RIYZIHGNSA-N Oc1cc(/C=C(/C(=O)NCc2ccccc2)\C#N)ccc1O 5328779 1 BC2013_Millipore 129 0 0 1 100% 0 IMYVCWQAHSYYOO-UHFFFAOYSA-N O(c1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OC)C 6610278 1 BC2013_Millipore 120 0 0 1 100% 0 ZJFMARHFPUZEKI-KMKOMSMNSA-N Clc1cc2/C(=C/c3cc(Cl)c(O)c(Cl)c3)/C(=O)Nc2cc1 16760619 1 BC2013_Millipore 103 0 0 1 100% 0 BMGQWWVMWDBQGC-UHFFFAOYSA-N O1[C@@]2(n3c4c5n([C@H]1C[C@@H](N(C)C(=O)c1ccccc1)[C@@H]2OC)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C 16760627 1 BC2013_Millipore 107 0 0 1 100% 0 DXVJRTIPBNBLLB-BJMVGYQFSA-N Oc1ccc(cc1)/C=C(/C(=C(C#N)C#N)N)\C#N 5328804 1 BC2013_Millipore 116 0 0 1 100% 0 FALILNHGILFDLC-UHFFFAOYSA-N C1COCCN1c1cc(c(cc1)C(=O)c1ccccc1)O 16760391 1 BC2013_Millipore 117 0 0 1 100% 0 UAKWLVYMKBWHMX-RVDMUPIBSA-N O=C1Nc2c(/C/1=C\c1ccc(N(C)C)cc1)cccc2 5353593 1 BC2013_Millipore 97 0 0 1 100% 0 MCAHMSDENAOJFZ-NDSMKMDISA-N O([C@H]1C[C@@H]([C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(=C/C=C\[C@@H](OC)[C@@H](OC(=O)N)/C(=C/[C@@H]([C@@H]1OC)C)/C)/C)C2=O)C)C 16760502 1 BC2013_Millipore 94 0 0 1 100% 0 SQWZFLMPDUSYGV-POHAHGRESA-N S1/C(=C\c2cc3nccnc3cc2)/C(=O)NC1=O 5289247 1 BC2013_Millipore 95 0 0 1 100% 0 FPYJSJDOHRDAMT-KQWNVCNZSA-N Clc1cc(N(S(=O)(=O)c2cc3/C(=C/c4[nH]c(c(C(=O)N5CCN(CC5)C)c4C)C)/C(=O)Nc3cc2)C)ccc1 9549297 1 BC2013_Millipore 108 0 0 1 100% 0 SRLVNYDXMUGOFI-YWEYNIOJSA-N S1/C(=C\c2cc3OC(F)(F)Oc3cc2)/C(=O)NC1=O 5287855 1 BC2013_Millipore 118 0 0 1 100% 0 XPLJEFSRINKZLC-ATVHPVEESA-N Clc1cc2/C(=C/c3[nH]c(c(c3C)C(=O)NCCN(CC)CC)C)/C(=O)Nc2cc1 5329103 1 BC2013_Millipore 100 0 0 1 100% 0 BLLBARDQJSOSJD-UHFFFAOYSA-N CN(C(CC1=CC=C(C=C1)OOSOC2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7 16760529 1 BC2013_Millipore 105 0 0 1 100% 0 BLQHLDXMMWHXIT-UYRCGDKNSA-N CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.O.Cl.Cl 9797929 1 BC2013_Millipore 91 0 0 1 100% 0 LOGJQOUIVKBFGH-YBEGLDIGSA-N S(=O)(=O)(N(C)C)c1cc2/C(=C/c3[nH]c4c(CCCC4)c3)/C(=O)Nc2cc1 5312137 1 BC2013_Millipore 70 0 0 1 100% 0 VXPWQNBKEIVYIS-UHFFFAOYSA-N S(c1[nH]c(c(n1)c1cc(N[C@@H](c2ccccc2)C)ncc1)c1ccc(F)cc1)C 6419739 1 BC2013_Millipore 99 0 0 1 100% 0 CDMGBJANTYXAIV-UHFFFAOYSA-N S(=O)(c1ccc(c2nc(c([nH]2)c2ccncc2)c2ccc(F)cc2)cc1)C 176155 1 BC2013_Millipore 107 0 0 1 100% 0 HBDSHCUSXQATPO-BGBJRWHRSA-N O=C1N=c2c(=C1c1[nH]c3c(c1NO)cccc3)cccc2 - 1 BC2013_Millipore 67 0 0 1 100% 0 HLCDNLNLQNYZTK-UHFFFAOYSA-N ClC(Cl)(Cl)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])c(F)cc1 6605258 1 BC2013_Millipore 109 0 0 1 100% 0 DOEWDSDBFRHVAP-KRXBUXKQSA-N S(=O)(=O)(c1ccc(cc1)C)/C=C/C#N 5353431 1 BC2013_Millipore 97 0 0 1 100% 0 QMBDONCHHMIWFJ-UHFFFAOYSA-N O=c1[nH][nH]c2nnc(c3c4n(nc3c3ccccc3)cccc4)cc12 16760417 1 BC2013_Millipore 86 0 0 1 100% 0 OTPNDVKVEAIXTI-UHFFFAOYSA-N C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C1O2)C7=C53)C(=O)NC6=O 3387354 1 BC2013_Millipore 107 0 0 1 100% 0 BGVLELSCIHASRV-QPEQYQDCSA-N s1c2c(n(CC)/c/1=C/C(=O)C)cc(OC)cc2 1893668 1 BC2013_Millipore 96 0 0 1 100% 0 QJKBRWSJWQVKLY-UKTHLTGXSA-N Clc1[nH]c2c(c1/C=C/1\c3c(NC1=O)cccc3)cccc2 5472558 1 BC2013_Millipore 117 0 0 1 100% 0 LLLQTDSSHZREGW-AATRIKPKSA-N Clc1ccc(/C=C/CN(Cc2c(N(S(=O)(=O)c3ccc(OC)cc3)CCO)cccc2)C)cc1 5312122 1 BC2013_Millipore 86 0 0 1 100% 0 UTBSBSOBZHXMHI-LSDHHAIUSA-N Clc1cc(Nc2nc(N[C@H]3[C@@H](N)CCCC3)nc3n(CC)cnc23)ccc1 2794188 1 BC2013_Millipore 51 0 0 1 100% 0 NHBMKTBZZSJUGA-HEHNFIMWSA-N S(/C(=C(/c1cc([C@H](O)c2ccncc2)ccc1)\C#N)/N)c1c(N)cccc1 9951490 1 BC2013_Millipore 96 0 0 1 100% 0 PMXCMJLOPOFPBT-UHFFFAOYSA-N Clc1cc(Nc2nc(N[C@@H](C(C)C)CO)nc3n(C(C)C)cnc23)ccc1 4987 1 BC2013_Millipore 37 1 1 0 100% 1 ZDRVLAOYDGQLFI-UHFFFAOYSA-N C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl.Cl 16760659 1 BC2013_Millipore 109 0 0 1 100% 0